3-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-7-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 627504
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(=O)c2c(ncn1CC[C@H]1[C@@H]3N(CCC1)CCCC3)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)ncn(c2=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-15-7-8-17-18(13-15)21-14-23(20(17)24)12-9-16-5-4-11-22-10-3-2-6-19(16)22/h7-8,13-14,16,19H,2-6,9-12H2,1H3/t16-,19+/m0/s1
• InChIKey: STOZPZVHFWMARF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-7-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-7-methylquinazolin-4-one
• 别名: 7-methyl-3-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.055673167
• LogD (pH = 7.4): 1.3040632
• Log P: 3.303948
• 摩尔折射率: 99.5196 cm^3
• 极化性: 37.07237 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3