(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 597105
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)c2c(c(c(cc2)C)F)F)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H20F2N2O2/c1-11-6-7-14(18(21)17(11)20)19(24)23-9-15(16(22)10-23)12-4-3-5-13(8-12)25-2/h3-8,15-16H,9-10,22H2,1-2H3/t15-,16+/m1/s1
• InChIKey: GPZWTTBEWQGFNR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(2,3-difluoro-4-methylbenzoyl)-4-(3-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): -0.21923746
• LogD (pH = 7.4): 1.1166697
• Log P: 2.6767378
• 摩尔折射率: 91.8948 cm^3
• 极化性: 34.560856 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: 1.62
• LOG S: -3.11
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3