(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(oxan-4-yl)pyrrolidin-3-amine

• ChemBase编号: 518649
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C1CCOCC1
• InChI: InChI=1S/C18H28N2O2/c1-19(2)18-13-20(15-8-10-22-11-9-15)12-17(18)14-4-6-16(21-3)7-5-14/h4-7,15,17-18H,8-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: XHIFZIDEIKCPBR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(oxan-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(oxan-4-yl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2328973
• LogD (pH = 7.4): -1.0343536
• Log P: 1.5736582
• 摩尔折射率: 90.0239 cm^3
• 极化性: 35.3166 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.43
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4