(3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 465241
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ncccc1F
• InChI: InChI=1S/C18H22FN3O/c1-21(2)17-12-22(18-16(19)5-4-10-20-18)11-15(17)13-6-8-14(23-3)9-7-13/h4-10,15,17H,11-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: FLXFGKHZCHONCM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-fluoro-2-pyridinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13882054
• LogD (pH = 7.4): 1.4902989
• Log P: 3.0230794
• 摩尔折射率: 90.4199 cm^3
• 极化性: 34.101192 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.59
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4