ethyl (4aS,8aR)-6-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 716074
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@]2(C(=O)OCC)[C@H](NCCC2)CC1
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C19H27N5O3/c1-3-27-18(26)19-6-4-7-20-15(19)5-8-23(12-19)11-14-10-17(25)24-16(21-14)9-13(2)22-24/h9-10,15,20-21H,3-8,11-12H2,1-2H3/t15-,19+/m1/s1
• InChIKey: DKTJFQRONVDTPJ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 10.6873045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5867338
• LogD (pH = 7.4): -1.7524705
• Log P: 0.17274877
• 摩尔折射率: 103.528 cm^3
• 极化性: 39.130707 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.15
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5