10-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 515077
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H21N3O2/c1-2-17-18-7-4-9-22(18)11-12-24(17)21(26)16-13-23-10-8-14-5-3-6-15(19(14)23)20(16)25/h3-7,9,13,17H,2,8,10-12H2,1H3
• InChIKey: SWPWEISLBAMNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.76901
• LogD (pH = 7.4): 2.7690103
• Log P: 2.7690103
• 摩尔折射率: 101.3724 cm^3
• 极化性: 37.771263 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.21
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 2