1-(1-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 478403
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(c(C(=O)N3CCC(N4C(=O)CCC4)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C20H24N4O3/c1-12-17-18(14-4-2-5-15(14)21-19(17)27-22-12)20(26)23-10-7-13(8-11-23)24-9-3-6-16(24)25/h13H,2-11H2,1H3
• InChIKey: YRLGELHQFYQHCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29812443
• LogD (pH = 7.4): 0.29812622
• Log P: 0.29812625
• 摩尔折射率: 100.1617 cm^3
• 极化性: 37.882286 Å^3
• 极化表面积: 79.54 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: 0.17
• LOG S: -3.34
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2