methyl 1-[(3R,5S)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 755162
• 分子式: C29H36N6O3
• 平均质量: 516.63454
• 单一同位素质量: 516.28488904
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1c[nH]c2c1cccc2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C29H36N6O3/c1-19(2)21-10-8-20(9-11-21)16-34-17-23(35-18-26(32-33-35)29(37)38-3)14-27(34)28(36)30-13-12-22-15-31-25-7-5-4-6-24(22)25/h4-8,15,18,21,23,27,31H,1,9-14,16-17H2,2-3H3,(H,30,36)/t21-,23-,27+/m1/s1
• InChIKey: GKFMMVUKYIEJTC-CIXCFARBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-5-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.074029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0860744
• LogD (pH = 7.4): 3.6130528
• Log P: 3.8525918
• 摩尔折射率: 158.554 cm^3
• 极化性: 57.589516 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.42
• LOG S: -6.74
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9