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

• ChemBase编号: 448481
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C20H30N2O3/c1-14-3-4-15(2)19(9-14)20(25)22-11-16(17(12-22)13-23)10-21-7-5-18(24)6-8-21/h3-4,9,16-18,23-24H,5-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DAYYPCZQUBPSTD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.428437
• LogD (pH = 7.4): -0.75962216
• Log P: 0.6703865
• 摩尔折射率: 100.6073 cm^3
• 极化性: 38.255466 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.81
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4