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

• ChemBase编号: 355908
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c(nn(c1)CC)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)CC)\C
• InChI: InChI=1S/C20H32N4O/c1-5-15(3)20(25)23-11-9-19-17(12-23)8-7-10-22(19)13-18-14-24(6-2)21-16(18)4/h5,14,17,19H,6-13H2,1-4H3/b15-5+/t17-,19-/m1/s1
• InChIKey: QNUJIGNYSLTCME-LORLSUQVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aR,8aR)-1-[(1-ethyl-3-methyl-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-ethyl-3-methylpyrazol-4-yl)methyl]-octahydro-1,6-naphthyridin-6-yl]-2-methylbut-2-en-1-one
• 别名: (4aR*,8aR*)-1-[(1-ethyl-3-methyl-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): -0.97580737
• LogD (pH = 7.4): 0.7191841
• Log P: 2.073219
• 摩尔折射率: 114.5306 cm^3
• 极化性: 39.314823 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3