[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 648132
• 分子式: C20H28ClFN2O2
• 平均质量: 382.8999232
• 单一同位素质量: 382.18233405
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C20H28ClFN2O2/c1-14-6-7-17(22)18(19(14)21)20(26)24-11-15(16(12-24)13-25)10-23-8-4-2-3-5-9-23/h6-7,15-16,25H,2-5,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: ZUPUBEWHSCGAKS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5424365
• LogD (pH = 7.4): 0.600144
• Log P: 2.8805869
• 摩尔折射率: 103.606 cm^3
• 极化性: 39.296143 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.97
• LOG S: -3.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4