(2S,4R)-4-amino-1-(3-cyclopentaneamido-4-methylbenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 596207
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCCC3)c(cc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C)N
• InChI: InChI=1S/C21H30N4O3/c1-3-23-20(27)18-11-16(22)12-25(18)21(28)15-9-8-13(2)17(10-15)24-19(26)14-6-4-5-7-14/h8-10,14,16,18H,3-7,11-12,22H2,1-2H3,(H,23,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: MAEOTJSTTSLGIG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-cyclopentaneamido-4-methylbenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-cyclopentaneamido-4-methylbenzoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{3-[(cyclopentylcarbonyl)amino]-4-methylbenzoyl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.7702
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6336383
• LogD (pH = 7.4): -0.43157503
• Log P: 1.3060026
• 摩尔折射率: 109.249 cm^3
• 极化性: 41.35322 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.29
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5