3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-[(4-methoxyphenyl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 702669
• 分子式: C27H30N2O2
• 平均质量: 414.5393
• 单一同位素质量: 414.23072821
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN1C2CC(C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CN2CC3CC2CC3)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C27H30N2O2/c1-31-25-9-6-18(7-10-25)16-29-26-14-21-4-2-3-20(21)12-22(26)13-23(27(29)30)17-28-15-19-5-8-24(28)11-19/h6-7,9-10,12-14,19,24H,2-5,8,11,15-17H2,1H3
• InChIKey: IZSOWPZWUARSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-[(4-methoxyphenyl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-[(4-methoxyphenyl)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-1-(4-methoxybenzyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.4065394
• LogD (pH = 7.4): 2.9430203
• Log P: 4.6607947
• 摩尔折射率: 124.7629 cm^3
• 极化性: 47.71605 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.58
• LOG S: -4.03
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3