5-[1-({2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 656953
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H23N3O2S/c23-22(27)19-9-8-18(28-19)17-7-3-10-24(17)13-15-12-20(26)25-11-2-5-14-4-1-6-16(15)21(14)25/h1,4,6,8-9,12,17H,2-3,5,7,10-11,13H2,(H2,23,27)
• InChIKey: RLQHYNRVTAPARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36863998
• LogD (pH = 7.4): 2.1220903
• Log P: 2.7590344
• 摩尔折射率: 111.6654 cm^3
• 极化性: 42.044918 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.09
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4