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

• ChemBase编号: 535879
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2(CC2)C)C1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)C1(C)CC1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-21(5-2)17(23)16-11-14(20-18(24)19(3)8-9-19)12-22(16)13-15-7-6-10-25-15/h6-7,10,14,16H,4-5,8-9,11-13H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: GHLHXARGYHTLEF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(1-methylcyclopropaneamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(1-methylcyclopropaneamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(1-methylcyclopropyl)carbonyl]amino}-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.566384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6386291
• LogD (pH = 7.4): 2.022903
• Log P: 2.177364
• 摩尔折射率: 100.2937 cm^3
• 极化性: 39.09786 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: 1.29
• LOG S: -2.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7