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

• ChemBase编号: 184722
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC4CC(OCC4)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H31N3O4/c1-22(2)11-17(8-9-29-22)23-19(26)6-7-20(27)24-12-15-10-16(14-24)18-4-3-5-21(28)25(18)13-15/h3-5,15-17H,6-14H2,1-2H3,(H,23,26)/t15?,16-,17?/m0/s1
• InChIKey: KODISCIDTNBMAM-CGZBRXJRSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

登记号

• PubChem SID: 164240632
• PubChem CID: 16396068

理论计算性质

• Acid pKa: 15.686595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7699793
• LogD (pH = 7.4): -0.7699774
• Log P: -0.76997733
• 摩尔折射率: 111.6389 cm^3
• 极化性: 42.20216 Å^3
• 极化表面积: 78.95 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: Derivatives & analogs of Natural Compounds