3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 760011
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(=O)c2c(nc1)cncc2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1n(cnc2c1ccnc2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22N4O/c22-17-14-6-7-18-10-15(14)19-12-21(17)11-13-4-3-9-20-8-2-1-5-16(13)20/h6-7,10,12-13,16H,1-5,8-9,11H2/t13-,16+/m0/s1
• InChIKey: APZGSQJHDHTOMY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1287727
• LogD (pH = 7.4): -0.6509545
• Log P: 1.1698422
• 摩尔折射率: 87.6217 cm^3
• 极化性: 32.57005 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2