N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 227291
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O2/c1-23-20(26)16-9-3-2-8-15(16)18(22-23)19(25)21-13-14-7-6-12-24-11-5-4-10-17(14)24/h2-3,8-9,14,17H,4-7,10-13H2,1H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: HBFUBCYVJJEDSY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-4-oxophthalazine-1-carboxamide

登记号

• PubChem SID: 164283201
• PubChem CID: 71754421

理论计算性质

• Acid pKa: 14.750611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5076207
• LogD (pH = 7.4): -0.2123394
• Log P: 1.8741345
• 摩尔折射率: 101.3893 cm^3
• 极化性: 38.36131 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 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