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

• ChemBase编号: 520627
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N4O/c1-23(13-15-7-6-12-24-11-5-4-10-18(15)24)14-19-21-17-9-3-2-8-16(17)20(25)22-19/h2-3,8-9,15,18H,4-7,10-14H2,1H3,(H,21,22,25)/t15-,18+/m0/s1
• InChIKey: ZQTROJDAYDWWNW-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.853893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0163987
• LogD (pH = 7.4): 0.10200511
• Log P: 1.6059084
• 摩尔折射率: 102.8014 cm^3
• 极化性: 38.675793 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4