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

• ChemBase编号: 380720
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccccc1C
• InChI: InChI=1S/C20H30N2O3/c1-15-4-2-3-5-19(15)20(25)22-11-17(18(12-22)14-24)10-21-8-6-16(13-23)7-9-21/h2-5,16-18,23-24H,6-14H2,1H3/t17-,18-/m1/s1
• InChIKey: BGGNZBMKFBXWEB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]methyl}piperidin-4-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): -2.6219504
• LogD (pH = 7.4): -1.0681245
• Log P: 0.6175659
• 摩尔折射率: 100.3841 cm^3
• 极化性: 38.332516 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: -0.06
• LOG S: -2.98
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5