(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 585791
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)18-12-16(21-19(24)15-8-5-6-9-15)13-23(18)14-17-10-7-11-26-17/h7,10-11,15-16,18H,3-6,8-9,12-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: RGUGMBKREBIILX-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.654807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92806196
• LogD (pH = 7.4): 2.3419251
• Log P: 2.510487
• 摩尔折射率: 104.9947 cm^3
• 极化性: 40.936085 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7