ethyl (4aS,8aR)-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 535691
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H29N5O3/c1-3-27-18(26)19-7-4-8-20-15(19)6-10-24(12-19)17(25)16-13-11-23(2)9-5-14(13)21-22-16/h15,20H,3-12H2,1-2H3,(H,21,22)/t15-,19+/m1/s1
• InChIKey: DWDGYOCNQSNSBJ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 10.003555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8010263
• LogD (pH = 7.4): -2.1588128
• Log P: -0.50680554
• 摩尔折射率: 103.1054 cm^3
• 极化性: 39.190685 Å^3
• 极化表面积: 90.56 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: 6
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.85
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4