(2S,4S)-1-cyclopentyl-N-ethyl-4-(3-hydroxy-2-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 361625
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(c(O)ccc2)C)C1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H29N3O3/c1-3-21-20(26)17-11-14(12-23(17)15-7-4-5-8-15)22-19(25)16-9-6-10-18(24)13(16)2/h6,9-10,14-15,17,24H,3-5,7-8,11-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,17-/m0/s1
• InChIKey: ARRXIYPBJIXVOQ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-(3-hydroxy-2-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-(3-hydroxy-2-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-[(3-hydroxy-2-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.293268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11682244
• LogD (pH = 7.4): 1.5763656
• Log P: 1.85213
• 摩尔折射率: 101.3515 cm^3
• 极化性: 38.914383 Å^3
• 极化表面积: 81.67 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: 1.57
• LOG S: -2.58
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5