1-[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,2,3-triazol-2-yl)ethan-1-one

• ChemBase编号: 401212
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(CC(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C2CCCCC2)O)nccn1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O)Cn1nccn1
• InChI: InChI=1S/C18H29N5O2/c24-17(14-23-19-8-9-20-23)22-11-7-18(25)6-10-21(12-15(18)13-22)16-4-2-1-3-5-16/h8-9,15-16,25H,1-7,10-14H2/t15-,18-/m0/s1
• InChIKey: DXRZKCFTNHQWEA-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(1,2,3-triazol-2-yl)ethanone
• 别名: (4aS*,8aS*)-2-cyclohexyl-7-(2H-1,2,3-triazol-2-ylacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3885975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6430805
• LogD (pH = 7.4): -2.528942
• Log P: -0.21419716
• 摩尔折射率: 106.8258 cm^3
• 极化性: 36.904938 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.91
• LOG S: -2.51
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3