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

• ChemBase编号: 203283
• 分子式: C26H26N6O
• 平均质量: 438.52424
• 单一同位素质量: 438.21680948
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)c1ccccc1
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)C(c1nnnn1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C26H26N6O/c1-18-8-5-6-11-22(18)32-26(27-28-29-32)25(20-9-3-2-4-10-20)30-15-19-14-21(17-30)23-12-7-13-24(33)31(23)16-19/h2-13,19,21,25H,14-17H2,1H3/t19-,21-,25?/m0/s1
• InChIKey: WBMHHMMWJHPINJ-BODDRMQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259193
• PubChem CID: 16400649

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.746721
• LogD (pH = 7.4): 3.1989038
• Log P: 3.388109
• 摩尔折射率: 132.4966 cm^3
• 极化性: 49.18305 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (1:1)
• 分类: Rare Derivatives of Natural Compounds