3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 222202
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23N3O2/c22-17-14-7-1-2-8-15(14)19-18(23)21(17)12-13-6-5-11-20-10-4-3-9-16(13)20/h1-2,7-8,13,16H,3-6,9-12H2,(H,19,23)/t13-,16+/m0/s1
• InChIKey: HBJYFZOEAWYVOX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164278112
• PubChem CID: 39377781

理论计算性质

• Acid pKa: 11.429742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17136495
• LogD (pH = 7.4): 1.3917503
• Log P: 3.0597205
• 摩尔折射率: 90.6553 cm^3
• 极化性: 33.95541 Å^3
• 极化表面积: 52.65 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: Rare Derivatives of Natural Compounds