N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide

• ChemBase编号: 766820
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)N(Cc1ccccc1)C)N(C)C)C1CC1
• Canonical SMILES: CN(C(=O)CCN1C[C@@H]([C@H](C1)C1CC1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-21(2)19-15-23(14-18(19)17-9-10-17)12-11-20(24)22(3)13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19+/m1/s1
• InChIKey: XRUSNXBTKOFQOI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide
• 别名: N-benzyl-3-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.10711
• LogD (pH = 7.4): -0.82644176
• Log P: 1.98408
• 摩尔折射率: 99.3498 cm^3
• 极化性: 38.93027 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7