N-(2-methylphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanamide

• ChemBase编号: 634747
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c([C@@H]3CN(C(=O)CC(=O)Nc4c(C)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-5-2-3-6-17(14)22-19(25)10-21(27)23-11-15-9-16(13-23)18-7-4-8-20(26)24(18)12-15/h2-8,15-16H,9-13H2,1H3,(H,22,25)
• InChIKey: YVXJVMCDQBLFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamide
• 别名: N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.137422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1700404
• LogD (pH = 7.4): 1.1700397
• Log P: 1.1700404
• 摩尔折射率: 106.1568 cm^3
• 极化性: 38.829517 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.43
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3