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

• ChemBase编号: 612276
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc(cc1)CCC(O)(C)C)N1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c1-21(2,26)10-9-16-5-7-17(8-6-16)19(24)23-11-3-4-18(23)20(25)22-12-14-27-15-13-22/h5-8,18,26H,3-4,9-15H2,1-2H3/t18-/m0/s1
• InChIKey: IDTQAHSCFCXJST-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4519161
• LogD (pH = 7.4): 1.4519162
• Log P: 1.4519162
• 摩尔折射率: 104.2197 cm^3
• 极化性: 39.944782 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5