[(3R,4R)-1-(2-methyl-1-benzofuran-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 776596
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H26N2O4/c1-14-8-16-9-15(2-3-19(16)26-14)20(24)22-11-17(18(12-22)13-23)10-21-4-6-25-7-5-21/h2-3,8-9,17-18,23H,4-7,10-13H2,1H3/t17-,18-/m1/s1
• InChIKey: PWEURENALBDMON-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methyl-1-benzofuran-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methyl-1-benzofuran-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1611117
• LogD (pH = 7.4): 0.28175476
• Log P: 0.46566838
• 摩尔折射率: 99.8659 cm^3
• 极化性: 39.097572 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4