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

• ChemBase编号: 620562
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H18F2N2O2/c1-21-9-4-11(16)14(12(17)5-9)15(20)19-6-10(8-2-3-8)13(18)7-19/h4-5,8,10,13H,2-3,6-7,18H2,1H3/t10-,13+/m1/s1
• InChIKey: HGMSOZNXSXPBHR-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6815999
• LogD (pH = 7.4): -0.6771015
• Log P: 1.2973744
• 摩尔折射率: 74.106 cm^3
• 极化性: 28.079891 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: 0.44
• LOG S: -1.74
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3