(2S,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-acetamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 481177
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1nc([nH]c1)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]c(n1)CC1CCCC1)NC(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(26)17-9-15(22-13(2)25)11-24(17)12-16-10-21-18(23-16)8-14-6-4-5-7-14/h10,14-15,17H,3-9,11-12H2,1-2H3,(H,20,26)(H,21,23)(H,22,25)/t15-,17-/m0/s1
• InChIKey: PLYQUZUTJMUEQG-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.251851
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.818637
• LogD (pH = 7.4): 0.21871535
• Log P: 0.2917899
• 摩尔折射率: 99.9079 cm^3
• 极化性: 39.02604 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.55
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7