(3R,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 825232
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C18H18ClFN2O2/c1-24-13-5-2-11(3-6-13)15-9-22(10-17(15)21)18(23)14-8-12(19)4-7-16(14)20/h2-8,15,17H,9-10,21H2,1H3/t15-,17+/m1/s1
• InChIKey: LPTSSXFHEPPVSB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(5-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(5-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28347492
• LogD (pH = 7.4): 1.0206659
• Log P: 2.624659
• 摩尔折射率: 91.442 cm^3
• 极化性: 34.991417 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: 1.75
• LOG S: -3.24
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3