N-(dicyclopropylmethyl)-N-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 728528
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(C1CC1)C1CC1
• InChI: InChI=1S/C20H22N2O2/c1-21(17(13-5-6-13)14-7-8-14)20(24)16-11-22-10-9-12-3-2-4-15(18(12)22)19(16)23/h2-4,11,13-14,17H,5-10H2,1H3
• InChIKey: HBOVPRZQZBLIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-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-(dicyclopropylmethyl)-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-(dicyclopropylmethyl)-N-methyl-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): 2.6743238
• LogD (pH = 7.4): 2.674325
• Log P: 2.674325
• 摩尔折射率: 93.8072 cm^3
• 极化性: 35.269466 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.24
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4