[(3R,4R)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 737109
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C20H26N2O3/c1-14-5-4-6-15-9-18(25-19(14)15)20(24)22-11-16(17(12-22)13-23)10-21-7-2-3-8-21/h4-6,9,16-17,23H,2-3,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: UOANPYWMVQISRK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0127409
• LogD (pH = 7.4): -0.6064232
• Log P: 1.3238275
• 摩尔折射率: 98.1014 cm^3
• 极化性: 38.414543 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4