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

• ChemBase编号: 453242
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1([C@@H](C[C@H](n2nnc(c2)C(=O)OC)C1)C(=O)NCc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1C1C2CC3CC1CC(C2)C3)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H35N5O4/c1-35-22-5-3-16(4-6-22)13-28-26(33)24-12-21(32-15-23(29-30-32)27(34)36-2)14-31(24)25-19-8-17-7-18(10-19)11-20(25)9-17/h3-6,15,17-21,24-25H,7-14H2,1-2H3,(H,28,33)/t17?,18?,19?,20?,21-,24-,25?/m0/s1
• InChIKey: AXGYUAKQPKELBZ-QMEHBSBUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09262849
• LogD (pH = 7.4): 1.5643567
• Log P: 3.0256813
• 摩尔折射率: 144.6322 cm^3
• 极化性: 52.115505 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.06
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6