[(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 403162
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)nc(nc2c1CCCC2)N
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H27N5O2/c19-17-21-13-5-2-1-4-12(13)15(22-17)16(25)23-9-6-14-18(10-23,11-24)7-3-8-20-14/h14,20,24H,1-11H2,(H2,19,21,22)/t14-,18-/m1/s1
• InChIKey: RHJBPPKLBUGYDU-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(2-amino-5,6,7,8-tetrahydro-4-quinazolinyl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.017634
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9870222
• LogD (pH = 7.4): -2.0903056
• Log P: 0.2153064
• 摩尔折射率: 96.4867 cm^3
• 极化性: 36.293556 Å^3
• 极化表面积: 104.37 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: 0.58
• LOG S: -2.21
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 2