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

• ChemBase编号: 834389
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H24F2N2O2/c1-10(2)12-8-21(9-13(12)20(3)4)17(22)11-6-7-14(23-5)16(19)15(11)18/h6-7,10,12-13H,8-9H2,1-5H3/t12-,13+/m0/s1
• InChIKey: RVWPUJZANZUYIE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-difluoro-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): -0.6568557
• LogD (pH = 7.4): 0.9035749
• Log P: 2.5767286
• 摩尔折射率: 85.9775 cm^3
• 极化性: 32.43578 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: 1.77
• LOG S: -3.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4