(1S,9R)-11-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 226849
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Cc1cc(=O)c(c(n1C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C19H23N3O3/c1-12-6-17(23)19(25)16(20(12)2)11-21-8-13-7-14(10-21)15-4-3-5-18(24)22(15)9-13/h3-6,13-14,25H,7-11H2,1-2H3
• InChIKey: VVBYSEHYHBKYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164282759
• PubChem CID: 71753997

理论计算性质

• Acid pKa: 11.4382515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8602592
• LogD (pH = 7.4): -0.13640286
• Log P: 0.3889821
• 摩尔折射率: 102.0221 cm^3
• 极化性: 36.415318 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 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