5-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 647584
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(N(C)C)cc1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H28N4/c1-19(2)16-12-21(11-15(16)14-6-7-14)10-13-5-8-17(18-9-13)20(3)4/h5,8-9,14-16H,6-7,10-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: GEAAVOOVCYXCHV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.743924
• LogD (pH = 7.4): -0.3235497
• Log P: 2.1135035
• 摩尔折射率: 89.5354 cm^3
• 极化性: 34.278 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.58
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5