(1S,9S)-11-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 602741
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4cc5c(c(c4)OC)OCO5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H25N3O5/c1-14-18(25-24(32-14)16-7-20(29-2)23-21(8-16)30-13-31-23)12-26-9-15-6-17(11-26)19-4-3-5-22(28)27(19)10-15/h3-5,7-8,15,17H,6,9-13H2,1-2H3
• InChIKey: DITUSJAOVDCMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.99607915
• LogD (pH = 7.4): 0.7745152
• Log P: 1.5409245
• 摩尔折射率: 129.5042 cm^3
• 极化性: 45.514687 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.78
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 3