(2S,4S)-4-cycloheptaneamido-N-ethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 542334
• 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)C2CCCCCC2)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C20H31N3O2S/c1-2-21-20(25)18-12-16(13-23(18)14-17-10-7-11-26-17)22-19(24)15-8-5-3-4-6-9-15/h7,10-11,15-16,18H,2-6,8-9,12-14H2,1H3,(H,21,25)(H,22,24)/t16-,18-/m0/s1
• InChIKey: DADQHCBJBXQSPP-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4949377
• LogD (pH = 7.4): 2.7206392
• Log P: 2.8191404
• 摩尔折射率: 104.5514 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: 2.17
• LOG S: -3.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6