N-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]acetamide

• ChemBase编号: 185435
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: C1([C@@H]2[C@H]1Cc1c2c(nc(n1)NC(=O)C)C)(C)C
• Canonical SMILES: CC(=O)Nc1nc(C)c2c(n1)C[C@@H]1[C@H]2C1(C)C
• InChI: InChI=1S/C13H17N3O/c1-6-10-9(5-8-11(10)13(8,3)4)16-12(14-6)15-7(2)17/h8,11H,5H2,1-4H3,(H,14,15,16,17)/t8-,11-/m1/s1
• InChIKey: BESMNXKBNDKJBW-LDYMZIIASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-trien-8-yl]acetamide
• IUPAC传统名: N-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-trien-8-yl]acetamide

登记号

• PubChem SID: 164241345
• PubChem CID: 928962

理论计算性质

• Acid pKa: 12.106875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2318573
• LogD (pH = 7.4): 1.2320033
• Log P: 1.2320133
• 摩尔折射率: 66.2979 cm^3
• 极化性: 24.631176 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds