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

• ChemBase编号: 319816
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2C[C@H]3[C@H]4N(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)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C18H23N5O2/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/h12-14H,3-9H2,1-2H3/t12?,13?,14-/m0/s1
• InChIKey: GIMIJDFRZNWUKW-RUXDESIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)decahydro-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): 1.5174204
• LogD (pH = 7.4): 1.5175349
• Log P: 1.5175363
• 摩尔折射率: 94.0508 cm^3
• 极化性: 35.363224 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: -0.63
• LOG S: -2.46
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1