1-(cyclohexylmethyl)-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 524475
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCCN1CCOCC1)CC1CCCCC1
• Canonical SMILES: O=c1c(CNCCN2CCOCC2)cc2c(n1CC1CCCCC1)cc1c(c2)CCC1
• InChI: InChI=1S/C26H37N3O2/c30-26-24(18-27-9-10-28-11-13-31-14-12-28)16-23-15-21-7-4-8-22(21)17-25(23)29(26)19-20-5-2-1-3-6-20/h15-17,20,27H,1-14,18-19H2
• InChIKey: KQHMDIHSBKIIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-(cyclohexylmethyl)-3-({[2-(4-morpholinyl)ethyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88042283
• LogD (pH = 7.4): 2.5543613
• Log P: 3.8237991
• 摩尔折射率: 126.6788 cm^3
• 极化性: 48.867527 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -3.36
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7