(4aS,8aR)-6-(2-methoxyethyl)-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 631171
• 分子式: C19H28N6O4
• 平均质量: 404.46342
• 单一同位素质量: 404.21720341
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@H]3[C@@](C(=O)O)(CN(CC3)CCOC)CCC1)cnn2C
• Canonical SMILES: COCCN1CC[C@@H]2[C@@](C1)(CCCN2Cc1[nH]c(=O)c2c(n1)n(C)nc2)C(=O)O
• InChI: InChI=1S/C19H28N6O4/c1-23-16-13(10-20-23)17(26)22-15(21-16)11-25-6-3-5-19(18(27)28)12-24(8-9-29-2)7-4-14(19)25/h10,14H,3-9,11-12H2,1-2H3,(H,27,28)(H,21,22,26)/t14-,19+/m1/s1
• InChIKey: SQRHEVIJPHTWFV-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methoxyethyl)-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(2-methoxyethyl)-1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2-methoxyethyl)-1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.193998
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.683705
• LogD (pH = 7.4): -3.4507248
• Log P: -3.4500904
• 摩尔折射率: 118.8161 cm^3
• 极化性: 40.405598 Å^3
• 极化表面积: 112.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.44
• LOG S: -3.08
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 6