[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 488059
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C23H32N2O4/c1-15-3-4-20-16(2)22(29-21(20)9-15)23(28)25-11-18(19(12-25)14-27)10-24-7-5-17(13-26)6-8-24/h3-4,9,17-19,26-27H,5-8,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: WQXSYRJBALLDII-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.99054
• LogD (pH = 7.4): -0.39688063
• Log P: 1.2101117
• 摩尔折射率: 114.1439 cm^3
• 极化性: 44.478466 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.53
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5