2-methoxy-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase编号: 510768
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2c(nc3c(c2)CCC3)OC)C1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H21N3O2/c1-26-20-15(11-13-5-4-8-17(13)23-20)21(25)24-10-9-19-16(12-24)14-6-2-3-7-18(14)22-19/h2-3,6-7,11,22H,4-5,8-10,12H2,1H3
• InChIKey: BHMZJNJKFKOUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9258468
• LogD (pH = 7.4): 2.9263701
• Log P: 2.9263768
• 摩尔折射率: 101.0036 cm^3
• 极化性: 39.01817 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.16
• LOG S: -4.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2