(3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 537582
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H26N4/c1-4-7-13-10-21(11-16(13)20(2)3)12-17-18-14-8-5-6-9-15(14)19-17/h5-6,8-9,13,16H,4,7,10-12H2,1-3H3,(H,18,19)/t13-,16-/m1/s1
• InChIKey: YFMFXEUQCPILSZ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 11.487881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97585267
• LogD (pH = 7.4): 0.31242672
• Log P: 2.480299
• 摩尔折射率: 87.0423 cm^3
• 极化性: 35.4559 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.07
• LOG S: -2.9
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5