N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 355490
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)CC1NCCOC1)C
• Canonical SMILES: O=C(CC1COCCN1)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C20H27N3O2/c1-14-17(7-8-22-19(24)12-16-13-25-11-9-21-16)18-6-2-4-15-5-3-10-23(14)20(15)18/h2,4,6,16,21H,3,5,7-13H2,1H3,(H,22,24)
• InChIKey: WUNMUCOKPPYMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.051016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48923206
• LogD (pH = 7.4): 1.2273356
• Log P: 1.7997085
• 摩尔折射率: 99.3521 cm^3
• 极化性: 39.367176 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5