(1S,9R)-11-{[3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 401399
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)Cc2cc(c3[nH]c(=O)cc(n3)C)ccc2)cccc1=O
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H24N4O2/c1-15-8-21(28)25-23(24-15)18-5-2-4-16(9-18)11-26-12-17-10-19(14-26)20-6-3-7-22(29)27(20)13-17/h2-9,17,19H,10-14H2,1H3,(H,24,25,28)
• InChIKey: UDTMNNMDWWUSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[3-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)benzyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 9.289556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.728578
• LogD (pH = 7.4): -0.08683379
• Log P: 0.9402942
• 摩尔折射率: 116.6169 cm^3
• 极化性: 42.6479 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.25
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3