5-(1-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 478608
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H19N3O3S/c22-20(26)17-7-6-16(28-17)15-5-2-9-24(15)21(27)14-11-23-10-8-12-3-1-4-13(18(12)23)19(14)25/h1,3-4,6-7,11,15H,2,5,8-10H2,(H2,22,26)
• InChIKey: AMFNTOZOLQLAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.139402
• LogD (pH = 7.4): 2.1394026
• Log P: 2.1394022
• 摩尔折射率: 107.8292 cm^3
• 极化性: 39.77248 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.57
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 3