2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 226019
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C19H23N3O4/c23-17(20-11-13-5-4-10-26-13)12-22-15-7-2-1-6-14(15)18(24)21-9-3-8-16(21)19(22)25/h1-2,6-7,13,16H,3-5,8-12H2,(H,20,23)/t13?,16-/m0/s1
• InChIKey: KAONKMAENHTYTE-VYIIXAMBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164281929
• PubChem CID: 44777441

理论计算性质

• Acid pKa: 14.508591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0054030917
• LogD (pH = 7.4): 0.005403209
• Log P: 0.0054032435
• 摩尔折射率: 94.6941 cm^3
• 极化性: 36.228962 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