[(3R,4R)-4-(morpholin-4-ylmethyl)-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 415090
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H30N2O4/c1-15(2)26-19-5-3-16(4-6-19)20(24)22-12-17(18(13-22)14-23)11-21-7-9-25-10-8-21/h3-6,15,17-18,23H,7-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DZWAAQQDRQJBMD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-isopropoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.922986
• LogD (pH = 7.4): 0.53191245
• Log P: 0.72269535
• 摩尔折射率: 101.5057 cm^3
• 极化性: 39.16609 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.18
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6