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

• ChemBase编号: 359697
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [C@@]12([C@H](N(C(=O)Cc3nonc3C)CCC2)CCN(c2ncccn2)C1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1ncccn1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H24N6O3/c1-13-14(22-27-21-13)10-16(26)24-8-2-5-18(12-25)11-23(9-4-15(18)24)17-19-6-3-7-20-17/h3,6-7,15,25H,2,4-5,8-12H2,1H3/t15-,18-/m1/s1
• InChIKey: BZYVOJWPXKCIEJ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: [(4aS*,8aR*)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6-(2-pyrimidinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.021977
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.30960235
• LogD (pH = 7.4): -0.3074168
• Log P: -0.30738884
• 摩尔折射率: 99.5346 cm^3
• 极化性: 36.87809 Å^3
• 极化表面积: 108.48 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.51
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4