2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 744180
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN2O3/c21-19-3-1-2-16(8-19)9-20(26)23-11-17(18(12-23)14-25)10-22-6-4-15(13-24)5-7-22/h1-3,8,15,17-18,24-25H,4-7,9-14H2/t17-,18-/m1/s1
• InChIKey: JKYWWENUHFOHSV-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5558994
• LogD (pH = 7.4): -1.0074999
• Log P: 0.6883545
• 摩尔折射率: 104.1991 cm^3
• 极化性: 40.501472 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6