(3S,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 395394
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C18H31N3O/c1-7-8-15-10-21(12-17(15)20(4)5)11-16-14(3)18(22-6)13(2)9-19-16/h9,15,17H,7-8,10-12H2,1-6H3/t15-,17-/m1/s1
• InChIKey: OCILVDOGBORIHI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3958517
• LogD (pH = 7.4): 0.6279929
• Log P: 2.982921
• 摩尔折射率: 92.6713 cm^3
• 极化性: 36.228848 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6