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

• ChemBase编号: 461554
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H23N5O2/c23-12-17-7-3-8-18-15(17)6-9-21(11-17)16(24)10-22-19-13-4-1-2-5-14(13)20-22/h1-2,4-5,15,18,23H,3,6-12H2/t15-,17-/m1/s1
• InChIKey: XWJXXHYPNGYPCL-NVXWUHKLSA-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-(2H-1,2,3-benzotriazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(1,2,3-benzotriazol-2-yl)ethanone
• 别名: [(4aS*,8aR*)-6-(2H-1,2,3-benzotriazol-2-ylacetyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2913113
• LogD (pH = 7.4): -2.3949478
• Log P: -0.089326054
• 摩尔折射率: 100.8562 cm^3
• 极化性: 35.91925 Å^3
• 极化表面积: 83.28 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: 1.25
• LOG S: -2.67
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3