[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 595021
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H32N2O3/c1-15-3-4-16(2)20(9-15)21(26)23-11-18(19(12-23)14-25)10-22-7-5-17(13-24)6-8-22/h3-4,9,17-19,24-25H,5-8,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: LEZBYSHVJPNBKR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,5-dimethylbenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,5-dimethylbenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,5-dimethylbenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.109204
• LogD (pH = 7.4): -0.55614305
• Log P: 1.1309873
• 摩尔折射率: 105.4253 cm^3
• 极化性: 40.095875 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.17
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5