2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 634621
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O4/c20-17-3-1-2-4-18(17)26-13-19(25)22-10-14(15(11-22)12-23)9-21-7-5-16(24)6-8-21/h1-4,14-16,23-24H,5-13H2/t14-,15-/m1/s1
• InChIKey: FFGCSINDNOPWPR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 1-{[(3R*,4R*)-1-[(2-chlorophenoxy)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.970314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1940758
• LogD (pH = 7.4): -1.5285388
• Log P: -0.08968248
• 摩尔折射率: 100.6213 cm^3
• 极化性: 39.390545 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.29
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6