1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 638051
• 分子式: C13H22N6O2S
• 平均质量: 326.41778
• 单一同位素质量: 326.15249497
• SMILES: c1(n(nnn1)C)SCC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CSc1nnnn1C
• InChI: InChI=1S/C13H22N6O2S/c1-18-12(15-16-17-18)22-7-11(21)19-6-3-10-13(8-19,9-20)4-2-5-14-10/h10,14,20H,2-9H2,1H3/t10-,13-/m1/s1
• InChIKey: SMXLJLMEYHVQIF-ZWNOBZJWSA-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: [(4aS*,8aR*)-6-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4240494
• LogD (pH = 7.4): -3.527686
• Log P: -1.2220643
• 摩尔折射率: 97.1744 cm^3
• 极化性: 32.472603 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.6
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4