ethyl N-(1-methyl-2-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1H-1,3-benzodiazol-5-yl)carbamate

• ChemBase编号: 222589
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(nc2c(n1C)ccc(c2)NC(=O)OCC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)nc(n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N5O3/c1-3-31-23(30)24-17-7-8-20-18(10-17)25-21(26(20)2)14-27-11-15-9-16(13-27)19-5-4-6-22(29)28(19)12-15/h4-8,10,15-16H,3,9,11-14H2,1-2H3,(H,24,30)
• InChIKey: WFEOKSWALDVJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(1-methyl-2-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1H-1,3-benzodiazol-5-yl)carbamate
• IUPAC传统名: ethyl N-(1-methyl-2-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-benzodiazol-5-yl)carbamate

登记号

• PubChem SID: 164278499
• PubChem CID: 39378273

理论计算性质

• Acid pKa: 12.806899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.569397
• LogD (pH = 7.4): 1.138322
• Log P: 1.6245776
• 摩尔折射率: 121.205 cm^3
• 极化性: 45.978848 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds