1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 566606
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C=C(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1n(ccn1)C)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1nccn1C)O)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)10-17(23)22-8-5-18(24)4-7-21(11-15(18)12-22)13-16-19-6-9-20(16)3/h6,9-10,15,24H,4-5,7-8,11-13H2,1-3H3/t15-,18-/m0/s1
• InChIKey: CGHNIWUPDMXBOD-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• 别名: (4aS*,8aS*)-2-(3-methylbut-2-enoyl)-7-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5371543
• LogD (pH = 7.4): -0.2904891
• Log P: -0.15106758
• 摩尔折射率: 94.875 cm^3
• 极化性: 36.34286 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3