N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide

• ChemBase编号: 226809
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(c(=O)c2c(c1CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cccc2)C
• Canonical SMILES: O=C(Cc1nn(C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-24-21(27)17-9-3-2-8-16(17)18(23-24)13-20(26)22-14-15-7-6-12-25-11-5-4-10-19(15)25/h2-3,8-9,15,19H,4-7,10-14H2,1H3,(H,22,26)/t15-,19+/m0/s1
• InChIKey: AMSVRKNGGBAKKR-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

登记号

• PubChem SID: 164282719
• PubChem CID: 71753960

理论计算性质

• Acid pKa: 12.432196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5664576
• LogD (pH = 7.4): -0.24687742
• Log P: 1.8067689
• 摩尔折射率: 105.9385 cm^3
• 极化性: 40.206005 Å^3
• 极化表面积: 65.01 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