6-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 704195
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(c(c3c(n1)CCC3)C(=O)NCC1CN(CCC1)C)c(no2)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C18H24N4O2/c1-11-15-16(13-6-3-7-14(13)20-18(15)24-21-11)17(23)19-9-12-5-4-8-22(2)10-12/h12H,3-10H2,1-2H3,(H,19,23)
• InChIKey: IIZZMRJHQRIQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: 6-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: 3-methyl-N-[(1-methylpiperidin-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0026088
• LogD (pH = 7.4): -0.35012886
• Log P: 1.1227103
• 摩尔折射率: 92.8177 cm^3
• 极化性: 35.211224 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3