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

• ChemBase编号: 425677
• 分子式: C17H27FN2O
• 平均质量: 294.4074832
• 单一同位素质量: 294.21074171
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C)F
• InChI: InChI=1S/C17H27FN2O/c1-12(2)15-10-20(11-16(15)19(3)4)9-13-8-14(18)6-7-17(13)21-5/h6-8,12,15-16H,9-11H2,1-5H3/t15-,16+/m0/s1
• InChIKey: BWVSNOLZZVNUDZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-fluoro-2-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): -0.4997098
• LogD (pH = 7.4): 0.7374023
• Log P: 3.077431
• 摩尔折射率: 85.432 cm^3
• 极化性: 33.230057 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: 2.87
• LOG S: -2.79
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5