(1R,9S)-11-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 322119
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n12c([C@H]3CN(C(=O)c4cc5c(NC(=O)CO5)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19N3O4/c24-18-11-27-17-7-13(4-5-15(17)21-18)20(26)22-8-12-6-14(10-22)16-2-1-3-19(25)23(16)9-12/h1-5,7,12,14H,6,8-11H2,(H,21,24)/t12-,14+/m0/s1
• InChIKey: MXWWXAPKVNQVRI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9S)-11-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 11.363125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03436956
• LogD (pH = 7.4): -0.03441369
• Log P: -0.03436877
• 摩尔折射率: 101.9318 cm^3
• 极化性: 36.834934 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.17
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 1