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

• ChemBase编号: 669630
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)Nc1nn(cc1)C)O
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C19H29N5O3/c1-22-8-5-16(21-22)20-17(25)13-23-9-6-19(27)7-10-24(12-15(19)11-23)18(26)14-3-2-4-14/h5,8,14-15,27H,2-4,6-7,9-13H2,1H3,(H,20,21,25)/t15-,19-/m1/s1
• InChIKey: SHXDUHRTRXLFPM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(4aR*,8aR*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.392896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3390356
• LogD (pH = 7.4): -0.33500347
• Log P: -0.28123477
• 摩尔折射率: 114.0597 cm^3
• 极化性: 38.936478 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.22
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4