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

• ChemBase编号: 428973
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C20H21N3O3/c1-26-19-15(9-13-7-4-8-16(13)22-19)20(25)23-11-14-6-3-2-5-12(14)10-17(23)18(21)24/h2-3,5-6,9,17H,4,7-8,10-11H2,1H3,(H2,21,24)
• InChIKey: UTJMPBMYDNSCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0187874
• LogD (pH = 7.4): 2.0193055
• Log P: 2.0193121
• 摩尔折射率: 97.5813 cm^3
• 极化性: 36.877403 Å^3
• 极化表面积: 85.52 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 3