2-methyl-4-(4-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 722209
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)([C@H]1N(Cc2ccc(CCC(O)(C)C)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccc(cc1)CCC(O)(C)C)N1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,25)10-9-17-5-7-18(8-6-17)16-23-11-3-4-19(23)20(24)22-12-14-26-15-13-22/h5-8,19,25H,3-4,9-16H2,1-2H3/t19-/m0/s1
• InChIKey: QZTCIJAUBIAAIE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[(2S)-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]methyl}phenyl)-2-butanol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.368692
• LogD (pH = 7.4): 1.3950965
• Log P: 2.0953205
• 摩尔折射率: 103.8906 cm^3
• 极化性: 40.45879 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6