(4aR,8aR)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 781257
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24N4O4S/c1-25(23,24)20-8-6-16(22)5-7-19(9-11(16)10-20)15(21)14-12-3-2-4-13(12)17-18-14/h11,22H,2-10H2,1H3,(H,17,18)/t11-,16-/m1/s1
• InChIKey: OJLFEBFEOBAOFM-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 13.8107395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4022853
• LogD (pH = 7.4): -1.4022815
• Log P: -1.4022814
• 摩尔折射率: 93.2515 cm^3
• 极化性: 35.806385 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.24
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 1