3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 343734
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H18ClN3O2/c21-15-5-2-4-12-14-10-24(8-7-17(14)22-18(12)15)20(26)13-9-11-3-1-6-16(11)23-19(13)25/h2,4-5,9,22H,1,3,6-8,10H2,(H,23,25)
• InChIKey: POOXIQGYTZAYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.96311
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9072113
• LogD (pH = 7.4): 1.9071077
• Log P: 1.907213
• 摩尔折射率: 102.3595 cm^3
• 极化性: 39.253304 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 1