1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

• ChemBase编号: 607701
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C21H32N2O4/c1-27-20-5-2-16(3-6-20)4-7-21(26)23-13-17(18(14-23)15-24)12-22-10-8-19(25)9-11-22/h2-3,5-6,17-19,24-25H,4,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: RCQRWJDOZREHEK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1937873
• LogD (pH = 7.4): -1.5282503
• Log P: -0.08939351
• 摩尔折射率: 105.6405 cm^3
• 极化性: 41.1483 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.46
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7