(4aR,8aS)-1-butyl-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 474055
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(nn(c1)C)C)CN1C[C@@H]2[C@@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H30N4O/c1-4-5-9-22-17-8-10-21(12-15(17)6-7-18(22)23)13-16-11-20(3)19-14(16)2/h11,15,17H,4-10,12-13H2,1-3H3/t15-,17+/m1/s1
• InChIKey: JHVRVEMZTTUURS-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-[(1,3-dimethylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.57166
• LogD (pH = 7.4): 0.17550722
• Log P: 1.3230371
• 摩尔折射率: 104.3316 cm^3
• 极化性: 35.871616 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3