(1S,2S,9S)-6-oxo-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 540431
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc5c(NC(=O)CO5)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H24N4O4/c25-18-11-28-17-7-14(4-5-15(17)22-18)21-20(27)23-8-12-6-13(10-23)16-2-1-3-19(26)24(16)9-12/h4-5,7,12-13,16H,1-3,6,8-11H2,(H,21,27)(H,22,25)/t12?,13?,16-/m0/s1
• InChIKey: NQCKLRHIBUDIAS-ZUEPYMLJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-6-oxo-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-6-oxo-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-6-oxo-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 11.65787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08175481
• LogD (pH = 7.4): 0.08173276
• Log P: 0.08175555
• 摩尔折射率: 103.8064 cm^3
• 极化性: 38.681385 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.79
• LOG S: -2.64
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 1