(2S,4S)-4-amino-1-(3-cyclopentaneamidobenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 710516
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCCC3)ccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)NC(=O)C1CCCC1)N
• InChI: InChI=1S/C19H26N4O3/c1-21-18(25)16-10-14(20)11-23(16)19(26)13-7-4-8-15(9-13)22-17(24)12-5-2-3-6-12/h4,7-9,12,14,16H,2-3,5-6,10-11,20H2,1H3,(H,21,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: MSDRPOLXKKLCNZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-cyclopentaneamidobenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3-cyclopentaneamidobenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{3-[(cyclopentylcarbonyl)amino]benzoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.654115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5038676
• LogD (pH = 7.4): -1.3018043
• Log P: 0.43577325
• 摩尔折射率: 99.4592 cm^3
• 极化性: 37.754623 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.24
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4