6-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 407420
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(C23CC4(N5C(=O)c6c(C5)nccc6)CC(C3)CC(C4)C2)nnc(n1)C
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C19H22N6O/c1-12-21-23-25(22-12)19-8-13-5-14(9-19)7-18(6-13,11-19)24-10-16-15(17(24)26)3-2-4-20-16/h2-4,13-14H,5-11H2,1H3
• InChIKey: CLJJLQRSTLOMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.960522
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1913847
• LogD (pH = 7.4): 1.1919639
• Log P: 1.1919714
• 摩尔折射率: 107.6488 cm^3
• 极化性: 36.04913 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.54
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2