10-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 432256
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H21N3O2/c23-18-15-5-1-3-13-6-8-21(17(13)15)12-16(18)19(24)22-10-9-20-7-2-4-14(20)11-22/h1,3,5,12,14H,2,4,6-11H2
• InChIKey: ZTQBFQSJEWWVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{octahydropyrrolo[1,2-a]piperazine-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-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1825048
• LogD (pH = 7.4): 0.5888486
• Log P: 1.3660876
• 摩尔折射率: 93.5143 cm^3
• 极化性: 34.956802 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.91
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1