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

• ChemBase编号: 222739
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nc2c(n1C)ccc(NC(=O)C(C)C)c2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CC(C(=O)Nc1ccc2c(c1)nc(n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H29N5O2/c1-15(2)24(31)25-18-7-8-21-19(10-18)26-22(27(21)3)14-28-11-16-9-17(13-28)20-5-4-6-23(30)29(20)12-16/h4-8,10,15-17H,9,11-14H2,1-3H3,(H,25,31)
• InChIKey: FDEULQPEKQFAPN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278649
• PubChem CID: 39378456

理论计算性质

• Acid pKa: 13.532955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31088263
• LogD (pH = 7.4): 1.3988512
• Log P: 1.8920007
• 摩尔折射率: 124.0342 cm^3
• 极化性: 47.132496 Å^3
• 极化表面积: 70.47 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

• 分类: Rare Derivatives of Natural Compounds