(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 563209
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C19H29N3/c1-13-4-6-14(7-5-13)17-10-22(12-19(17)21(2)3)11-18-15-8-20-9-16(15)18/h4-7,15-20H,8-12H2,1-3H3/t15-,16+,17-,18+,19+/m0/s1
• InChIKey: XTSYXNFJWKVXQO-ZWJWXYIHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.328302
• LogD (pH = 7.4): -3.9717987
• Log P: 1.7650062
• 摩尔折射率: 93.0398 cm^3
• 极化性: 36.554527 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.82
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4