1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 857074
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC2(N3CCOCC3)CCCCC2)C(=O)CCC1CCNCc1cnccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCCCC1)N1CCOCC1)CCNCc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c28-22-7-6-21(8-12-25-18-20-5-4-11-24-17-20)27(22)19-23(9-2-1-3-10-23)26-13-15-29-16-14-26/h4-5,11,17,21,25H,1-3,6-10,12-16,18-19H2
• InChIKey: LUUBGNNRSMHBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-{[1-(4-morpholinyl)cyclohexyl]methyl}-5-{2-[(3-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8035362
• LogD (pH = 7.4): -0.8418896
• Log P: 1.4293742
• 摩尔折射率: 114.8677 cm^3
• 极化性: 45.342194 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.66
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8