(2S,4S)-N-ethyl-4-[(1r,4r)-4-methylcyclohexaneamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 795645
• 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)NCC)C[C@H](NC(=O)[C@@H]2CC[C@H](CC2)C)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)[C@@H]1CC[C@H](CC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-3-21-20(25)18-11-16(12-23(18)13-17-5-4-10-26-17)22-19(24)15-8-6-14(2)7-9-15/h4-5,10,14-16,18H,3,6-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,16-,18-/m0/s1
• InChIKey: GOTMFUCTGXEKRF-OVWQWFNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(1r,4r)-4-methylcyclohexaneamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(1r,4r)-4-methylcyclohexaneamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(trans-4-methylcyclohexyl)carbonyl]amino}-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.241899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3373883
• LogD (pH = 7.4): 2.5630896
• Log P: 2.6615908
• 摩尔折射率: 104.499 cm^3
• 极化性: 40.936085 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6