(2S,4S)-1-methyl-4-(2-methylbenzamido)-N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 744853
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2c(C)cccc2)C1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccccc1C)CC=C
• InChI: InChI=1S/C20H27N3O2/c1-5-11-23(12-6-2)20(25)18-13-16(14-22(18)4)21-19(24)17-10-8-7-9-15(17)3/h5-10,16,18H,1-2,11-14H2,3-4H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: WBSCPHIJLWCLAU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-(2-methylbenzamido)-N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-methyl-4-(2-methylbenzamido)-N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N,N-diallyl-1-methyl-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.407864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8487325
• LogD (pH = 7.4): 2.185909
• Log P: 2.3206787
• 摩尔折射率: 101.4309 cm^3
• 极化性: 38.5484 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: 2.06
• LOG S: -3.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7