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

• ChemBase编号: 585646
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c(nn(c1)C)C)CN1[C@H]2[C@@H](CN(C(=O)/C(=C/C)/C)CC2)CCC1
• Canonical SMILES: C/C=C(/C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2Cc1cn(nc1C)C)\C
• InChI: InChI=1S/C19H30N4O/c1-5-14(2)19(24)23-10-8-18-16(12-23)7-6-9-22(18)13-17-11-21(4)20-15(17)3/h5,11,16,18H,6-10,12-13H2,1-4H3/b14-5+/t16-,18-/m1/s1
• InChIKey: IHLTZMDMPJLOIK-RZYBQPHSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3792287
• LogD (pH = 7.4): 0.29160902
• Log P: 1.7164111
• 摩尔折射率: 109.782 cm^3
• 极化性: 37.47244 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.12
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3