[(3R,4R)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 562362
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-14-18-6-5-17(26-2)9-19(18)27-20(14)21(25)23-11-15(16(12-23)13-24)10-22-7-3-4-8-22/h5-6,9,15-16,24H,3-4,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: FBPMSAJYBQBAHJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(6-methoxy-3-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1752124
• LogD (pH = 7.4): -0.7788937
• Log P: 1.1661562
• 摩尔折射率: 104.5646 cm^3
• 极化性: 40.929703 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5