(2S,4S)-N,N-diethyl-4-(2-methoxy-4-methylbenzamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 791173
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2c(cc(cc2)C)OC)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1OC)C)CC
• InChI: InChI=1S/C19H29N3O3/c1-6-22(7-2)19(24)16-11-14(12-21(16)4)20-18(23)15-9-8-13(3)10-17(15)25-5/h8-10,14,16H,6-7,11-12H2,1-5H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: MDZUGHCZROBSPL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(2-methoxy-4-methylbenzamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(2-methoxy-4-methylbenzamido)-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(2-methoxy-4-methylbenzoyl)amino]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.481175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016823757
• LogD (pH = 7.4): 1.298864
• Log P: 1.4141237
• 摩尔折射率: 99.0659 cm^3
• 极化性: 37.87106 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6