3-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 688088
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(=O)[nH]c3c(c1)cccc3)C2)O)C
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H25N3O4S/c1-27(25,26)22-9-7-19(24)6-8-21(12-16(19)13-22)11-15-10-14-4-2-3-5-17(14)20-18(15)23/h2-5,10,16,24H,6-9,11-13H2,1H3,(H,20,23)/t16-,19-/m1/s1
• InChIKey: QPUCEIUDEFSWBU-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.495763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.969035
• LogD (pH = 7.4): -1.2437366
• Log P: -0.71466494
• 摩尔折射率: 105.2314 cm^3
• 极化性: 40.5973 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.7
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2