1-[(4aR,8aR)-7-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 534651
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c[nH]nc1C1CCCCC1)O
• InChI: InChI=1S/C21H34N4O3/c1-28-15-19(26)25-10-8-21(27)7-9-24(13-18(21)14-25)12-17-11-22-23-20(17)16-5-3-2-4-6-16/h11,16,18,27H,2-10,12-15H2,1H3,(H,22,23)/t18-,21-/m1/s1
• InChIKey: SOGZXPQZXDVAGA-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.241556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8832251
• LogD (pH = 7.4): -0.11216664
• Log P: 0.6592055
• 摩尔折射率: 109.0278 cm^3
• 极化性: 42.077694 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.96
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5