(3S,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 407137
• 分子式: C17H26ClFN2O
• 平均质量: 328.8525432
• 单一同位素质量: 328.17176936
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(c(c1)Cl)OC)F)N(C)C)C(C)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H26ClFN2O/c1-11(2)13-9-21(10-16(13)20(3)4)8-12-6-14(18)17(22-5)15(19)7-12/h6-7,11,13,16H,8-10H2,1-5H3/t13-,16+/m0/s1
• InChIKey: QLVNEPOBNWXENS-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2084165
• LogD (pH = 7.4): 1.3717678
• Log P: 3.6814756
• 摩尔折射率: 90.2368 cm^3
• 极化性: 35.128788 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.85
• LOG S: -3.02
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5