10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 365007
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cn2CCc3c2c(c1=O)ccc3)C
• InChI: InChI=1S/C18H21N3O2/c1-19(2)13-7-9-21(10-13)18(23)15-11-20-8-6-12-4-3-5-14(16(12)20)17(15)22/h3-5,11,13H,6-10H2,1-2H3
• InChIKey: ADTVHZINURVRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[3-(dimethylamino)pyrrolidin-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5409398
• LogD (pH = 7.4): 0.2311366
• Log P: 1.0202498
• 摩尔折射率: 90.8387 cm^3
• 极化性: 33.842873 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.44
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2