(1S,9S)-11-{1-[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]cyclohexyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 186238
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(n(nnn1)c1c(C)cccc1)C1(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)CCCCC1
• Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)C1(CCCCC1)c1nnnn1c1ccccc1C
• InChI: InChI=1S/C25H30N6O/c1-18-8-3-4-9-21(18)31-24(26-27-28-31)25(12-5-2-6-13-25)29-15-19-14-20(17-29)22-10-7-11-23(32)30(22)16-19/h3-4,7-11,19-20H,2,5-6,12-17H2,1H3
• InChIKey: OIWPGFLLZXCMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{1-[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]cyclohexyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{1-[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl]cyclohexyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164242148
• PubChem CID: 16396522

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8285349
• LogD (pH = 7.4): 2.6026106
• Log P: 3.4790974
• 摩尔折射率: 129.1927 cm^3
• 极化性: 48.065483 Å^3
• 极化表面积: 67.15 Å^2

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds