(2S,4S)-N,N-diethyl-4-[2-(1H-indol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 542454
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cn1ccc2c1cccc2)CC
• InChI: InChI=1S/C20H28N4O2/c1-4-23(5-2)20(26)18-12-16(13-22(18)3)21-19(25)14-24-11-10-15-8-6-7-9-17(15)24/h6-11,16,18H,4-5,12-14H2,1-3H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: VTGJXFGWKCDDIY-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-[2-(1H-indol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-[2-(indol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(1H-indol-1-ylacetyl)amino]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.5949955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31666976
• LogD (pH = 7.4): 1.0531358
• Log P: 1.201212
• 摩尔折射率: 102.3731 cm^3
• 极化性: 40.848354 Å^3
• 极化表面积: 57.58 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: 1
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6