N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 375092
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,13-22-8-10-26-11-9-22)21-19(25)16-12-23-7-6-14-4-3-5-15(17(14)23)18(16)24/h3-5,12H,6-11,13H2,1-2H3,(H,21,25)
• InChIKey: BZIUYLWWCGUKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61285883
• LogD (pH = 7.4): 1.3047321
• Log P: 1.3270231
• 摩尔折射率: 101.5069 cm^3
• 极化性: 38.224102 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.13
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4