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

• ChemBase编号: 443158
• 分子式: C23H30ClN5O3
• 平均质量: 459.969
• 单一同位素质量: 459.20371753
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCCCC1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)C1CCCCC1
• InChI: InChI=1S/C23H30ClN5O3/c1-32-23(31)20-15-29(27-26-20)19-13-21(28(14-19)18-8-3-2-4-9-18)22(30)25-11-10-16-6-5-7-17(24)12-16/h5-7,12,15,18-19,21H,2-4,8-11,13-14H2,1H3,(H,25,30)/t19-,21-/m0/s1
• InChIKey: FUPBUWYVQDNYPA-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0982362
• LogD (pH = 7.4): 2.8718977
• Log P: 3.6995263
• 摩尔折射率: 133.2928 cm^3
• 极化性: 47.411995 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 5.01
• LOG S: -5.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7