1-[(4aS,8aR)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 442919
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)N2[C@H]3[C@](CN(C(=O)COC)CC3)(CO)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H28N4O4/c1-27-10-16(25)22-9-6-15-19(11-22,12-24)7-3-8-23(15)18(26)17-13-4-2-5-14(13)20-21-17/h15,24H,2-12H2,1H3,(H,20,21)/t15-,19-/m1/s1
• InChIKey: ZYVQRVUYABSYPW-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: [(4aS*,8aR*)-6-(methoxyacetyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.893151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5254335
• LogD (pH = 7.4): -0.5254297
• Log P: -0.52542955
• 摩尔折射率: 100.737 cm^3
• 极化性: 37.87261 Å^3
• 极化表面积: 98.76 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: -1.14
• LOG S: -2.28
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4