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

• ChemBase编号: 478294
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-23-12-17(19(24-15)16-6-3-2-4-7-16)20(27)25-11-8-18-21(13-25,14-26)9-5-10-22-18/h2-4,6-7,12,18,22,26H,5,8-11,13-14H2,1H3/t18-,21-/m1/s1
• InChIKey: VVNBZAZXECKMBY-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(2-methyl-4-phenylpyrimidine-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1345823
• LogD (pH = 7.4): -1.1366752
• Log P: 1.181823
• 摩尔折射率: 104.5425 cm^3
• 极化性: 41.357666 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.25
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3