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

• ChemBase编号: 406061
• 分子式: C29H32N6O4
• 平均质量: 528.60218
• 单一同位素质量: 528.24850353
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)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)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C29H32N6O4/c1-38-23-11-9-20(10-12-23)6-5-15-34-18-22(35-19-26(32-33-35)29(37)39-2)16-27(34)28(36)30-14-13-21-17-31-25-8-4-3-7-24(21)25/h3-12,17,19,22,27,31H,13-16,18H2,1-2H3,(H,30,36)/b6-5+/t22-,27-/m0/s1
• InChIKey: HKMUDPDPXPJGGZ-NGRFSWAFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.28141
• LogD (pH = 7.4): 3.4802377
• Log P: 3.5716906
• 摩尔折射率: 159.9547 cm^3
• 极化性: 57.851566 Å^3
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.38
• LOG S: -6.18
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 9