N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 769337
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C24H28N2O2/c27-23-20-8-4-7-19-12-14-25(22(19)20)16-21(23)24(28)26(15-18-9-10-18)13-11-17-5-2-1-3-6-17/h4-5,7-8,16,18H,1-3,6,9-15H2
• InChIKey: PJBSNABPSDNUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9092987
• LogD (pH = 7.4): 3.9092994
• Log P: 3.9092994
• 摩尔折射率: 113.468 cm^3
• 极化性: 42.396847 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6