N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 552557
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(=O)N(CCC1C(=O)NCC1(N2CCOCC2)CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H33N3O3/c27-21(20-10-13-26(22(20)28)19-8-4-3-5-9-19)24-18-23(11-6-1-2-7-12-23)25-14-16-29-17-15-25/h3-5,8-9,20H,1-2,6-7,10-18H2,(H,24,27)
• InChIKey: VUEILZDRGLBRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-{[1-(4-morpholinyl)cycloheptyl]methyl}-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.123144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3443238
• LogD (pH = 7.4): 2.0151424
• Log P: 2.4211895
• 摩尔折射率: 112.5412 cm^3
• 极化性: 44.07345 Å^3
• 极化表面积: 61.88 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: 4.11
• LOG S: -2.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5