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

• ChemBase编号: 396913
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C19H26ClFN2O2/c1-13-5-6-16(21)17(18(13)20)19(25)23-10-14(15(11-23)12-24)9-22-7-3-2-4-8-22/h5-6,14-15,24H,2-4,7-12H2,1H3/t14-,15-/m1/s1
• InChIKey: MKXLRBPLHHALQZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(piperidin-1-ylmethyl)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): -0.8646382
• LogD (pH = 7.4): 0.60676897
• Log P: 2.4360182
• 摩尔折射率: 99.005 cm^3
• 极化性: 37.463516 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: 1.41
• LOG S: -3.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4