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

• ChemBase编号: 428770
• 分子式: C29H36N6O3
• 平均质量: 516.63454
• 单一同位素质量: 516.28488904
• SMILES: N1([C@@H](C[C@H](n2nnc(c2)C(=O)OC)C1)C(=O)NCCc1c[nH]c2c1cccc2)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1c[nH]c2c1cccc2)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H36N6O3/c1-38-29(37)25-16-35(33-32-25)22-13-26(28(36)30-7-6-19-14-31-24-5-3-2-4-23(19)24)34(15-22)27-20-9-17-8-18(11-20)12-21(27)10-17/h2-5,14,16-18,20-22,26-27,31H,6-13,15H2,1H3,(H,30,36)/t17?,18?,20?,21?,22-,26-,27?/m0/s1
• InChIKey: AINVSHVYIXYTCR-LSJYAWFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4447031
• LogD (pH = 7.4): 2.096687
• Log P: 3.5707757
• 摩尔折射率: 154.0105 cm^3
• 极化性: 56.614323 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.91
• LOG S: -6.46
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7