(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 775958
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C)F
• InChI: InChI=1S/C15H20F2N2O2/c1-8(2)9-6-19(7-11(9)18)15(20)13-10(16)4-5-12(21-3)14(13)17/h4-5,8-9,11H,6-7,18H2,1-3H3/t9-,11+/m1/s1
• InChIKey: JGNFQJKVBPEDIR-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-isopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(2,6-difluoro-3-methoxybenzoyl)-4-isopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2179459
• LogD (pH = 7.4): -0.21393074
• Log P: 1.7611002
• 摩尔折射率: 75.9082 cm^3
• 极化性: 28.787579 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.15
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3