(2S,4R)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 664445
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)N)CC
• InChI: InChI=1S/C18H29N3O3/c1-5-20(6-2)18(22)17-9-14(19)12-21(17)11-13-7-15(23-3)10-16(8-13)24-4/h7-8,10,14,17H,5-6,9,11-12,19H2,1-4H3/t14-,17+/m1/s1
• InChIKey: RTPNEHXZEHWQLW-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(3,5-dimethoxybenzyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.38

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2782385
• LogD (pH = 7.4): -1.145599
• Log P: 0.7944831
• 摩尔折射率: 94.9862 cm^3
• 极化性: 37.307854 Å^3
• 极化表面积: 68.03 Å^2