(3S,4R)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 572171
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)Nc2cc(ccc2OC)OC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C18H29N3O3/c1-6-7-13-11-21(12-16(13)20(2)3)18(22)19-15-10-14(23-4)8-9-17(15)24-5/h8-10,13,16H,6-7,11-12H2,1-5H3,(H,19,22)/t13-,16-/m1/s1
• InChIKey: JNCKVZUIXITBJZ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8809365
• LogD (pH = 7.4): 0.68797696
• Log P: 2.3447275
• 摩尔折射率: 96.5216 cm^3
• 极化性: 36.911037 Å^3
• 极化表面积: 54.04 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: 2.47
• LOG S: -3.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6