1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one

• ChemBase编号: 604270
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12n(nc(n1)CC(=O)N1C[C@@]3([C@H](NCCC3)CC1)CO)c(cc(n2)C)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-8-13(2)24-17(20-12)21-15(22-24)9-16(26)23-7-4-14-18(10-23,11-25)5-3-6-19-14/h8,14,19,25H,3-7,9-11H2,1-2H3/t14-,18-/m1/s1
• InChIKey: FGBUPLXUBBEKLF-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: [(4aS*,8aR*)-6-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2110536
• LogD (pH = 7.4): -2.213318
• Log P: 0.10519253
• 摩尔折射率: 109.49 cm^3
• 极化性: 37.234356 Å^3
• 极化表面积: 95.65 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.04
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 3