(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 324402
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c1-14-6-7-19-16(10-14)15(2)20(24-19)13-21-11-17(18(23)12-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: VXKDTYGSOBPXFE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25430995
• LogD (pH = 7.4): 1.3748993
• Log P: 3.1475277
• 摩尔折射率: 97.2265 cm^3
• 极化性: 38.885895 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.05
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3