(2S,4R)-N-[(1S)-1-cyclohexylethyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 327104
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N[C@H](C1CCCCC1)C)[C@H]1NC[C@H](NC(=O)c2cc(OC)ccc2)C1
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N[C@H](C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-14(15-7-4-3-5-8-15)23-21(26)19-12-17(13-22-19)24-20(25)16-9-6-10-18(11-16)27-2/h6,9-11,14-15,17,19,22H,3-5,7-8,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,17+,19-/m0/s1
• InChIKey: KTCJAZAPIQIGDB-YJLNNSPDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(1S)-1-cyclohexylethyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[(1S)-1-cyclohexylethyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-[(1S)-1-cyclohexylethyl]-4-[(3-methoxybenzoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549983
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9177896
• LogD (pH = 7.4): 0.567273
• Log P: 2.1112206
• 摩尔折射率: 104.4999 cm^3
• 极化性: 40.898865 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6