(3R,4S)-1-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 538211
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-11(2)13-9-20(10-15(13)19(3)4)17(21)12-6-7-16(22-5)14(18)8-12/h6-8,11,13,15H,9-10H2,1-5H3/t13-,15+/m1/s1
• InChIKey: NOBWPEVYGLQVOJ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(3-fluoro-4-methoxybenzoyl)-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): -0.7995579
• LogD (pH = 7.4): 0.7608724
• Log P: 2.4340267
• 摩尔折射率: 85.7611 cm^3
• 极化性: 32.715347 Å^3
• 极化表面积: 32.78 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: 2.18
• LOG S: -3.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4