(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 344552
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCc2ncccc2)ccc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)OCc1ccccn1)C
• InChI: InChI=1S/C22H31N3O/c1-17(2)21-14-25(15-22(21)24(3)4)13-18-8-7-10-20(12-18)26-16-19-9-5-6-11-23-19/h5-12,17,21-22H,13-16H2,1-4H3/t21-,22+/m0/s1
• InChIKey: WKKIOXYXKMBEIW-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[3-(2-pyridinylmethoxy)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3870829
• LogD (pH = 7.4): 0.99736243
• Log P: 3.5230017
• 摩尔折射率: 107.1491 cm^3
• 极化性: 42.31506 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7