2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 644688
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2c3c(nc4c2CCC4)onc3C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-11-17-18(14-7-4-8-15(14)21-19(17)26-22-11)20(25)23-9-12-5-2-3-6-13(12)16(24)10-23/h2-3,5-6,16,24H,4,7-10H2,1H3
• InChIKey: DFQWSIJDAYZVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.0340395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6627867
• LogD (pH = 7.4): 1.6627882
• Log P: 1.6627883
• 摩尔折射率: 96.6738 cm^3
• 极化性: 36.527832 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.5
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 1