1-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 690562
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: [C@@]12([C@H](N(C(=O)CCCn3ncnc3)CCC2)CCN(C1)CCC)CO
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H31N5O2/c1-2-8-21-11-6-16-18(12-21,13-24)7-4-10-23(16)17(25)5-3-9-22-15-19-14-20-22/h14-16,24H,2-13H2,1H3/t16-,18-/m1/s1
• InChIKey: CMLAZTSMWJZAMZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: [(4aS*,8aR*)-6-propyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.279137
• LogD (pH = 7.4): -1.6899028
• Log P: -0.07327075
• 摩尔折射率: 109.4172 cm^3
• 极化性: 37.63242 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.08
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7