2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 743994
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3/c23-11-18-7-3-8-19-14(18)6-9-22(10-18)17(25)15-20-13-5-2-1-4-12(13)16(24)21-15/h1-2,4-5,14,19,23H,3,6-11H2,(H,20,21,24)/t14-,18-/m1/s1
• InChIKey: ZECSGFUFFLQABK-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.7581453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2908762
• LogD (pH = 7.4): -1.86787
• Log P: -1.3648039
• 摩尔折射率: 94.3602 cm^3
• 极化性: 35.326122 Å^3
• 极化表面积: 94.03 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: 5
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.7
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2