(2S,4R)-4-[3-(dimethylamino)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 322983
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cc(N(C)C)ccc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)N(C)C)CC
• InChI: InChI=1S/C19H30N4O2/c1-6-23(7-2)19(25)17-12-15(13-22(17)5)20-18(24)14-9-8-10-16(11-14)21(3)4/h8-11,15,17H,6-7,12-13H2,1-5H3,(H,20,24)/t15-,17+/m1/s1
• InChIKey: FZQLTUQFAFRPLX-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[3-(dimethylamino)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-(dimethylamino)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(dimethylamino)benzoyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.183876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34555253
• LogD (pH = 7.4): 1.021693
• Log P: 1.1664175
• 摩尔折射率: 101.9901 cm^3
• 极化性: 38.404552 Å^3
• 极化表面积: 55.89 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: 1.0
• LOG S: -2.58
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6