(1S,9R)-11-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 823559
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-10-19-17(16-18(20-10)25-11(2)21-16)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/t12-,13+/m1/s1
• InChIKey: NMJKYKMMBUXEFG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5430353
• LogD (pH = 7.4): 1.5430404
• Log P: 1.5430405
• 摩尔折射率: 95.3821 cm^3
• 极化性: 34.869267 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: 1.3
• LOG S: -2.77
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 1