1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 487626
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C(=O)CCn1nccc1C)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)CCn1nccc1C
• InChI: InChI=1S/C20H30N4O3/c1-15-5-9-21-24(15)10-6-18(25)22-11-7-20(27)8-12-23(14-17(20)13-22)19(26)16-3-2-4-16/h5,9,16-17,27H,2-4,6-8,10-14H2,1H3/t17-,20-/m1/s1
• InChIKey: XPHQXBHGRMDRLM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45031965
• LogD (pH = 7.4): -0.4499392
• Log P: -0.44993427
• 摩尔折射率: 113.0035 cm^3
• 极化性: 39.251656 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4