(1S,9S)-11-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 490286
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-10-16-17(19-11(2)20-18(16)25-21-10)22-7-12-6-13(9-22)14-4-3-5-15(24)23(14)8-12/h3-5,12-13H,6-9H2,1-2H3
• InChIKey: DRCXUKZZQJHIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6116036
• LogD (pH = 7.4): 1.6117169
• Log P: 1.6117183
• 摩尔折射率: 96.6375 cm^3
• 极化性: 34.871525 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -3.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 1