(4aS,8aR)-6-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 460578
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-11-8-15-20-13(9-12(2)23(15)21-11)16(24)22-7-4-14-18(10-22,17(25)26)5-3-6-19-14/h8-9,14,19H,3-7,10H2,1-2H3,(H,25,26)/t14-,18+/m1/s1
• InChIKey: MNDFAVVSVYOJKI-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0251994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0268378
• LogD (pH = 7.4): -2.0260758
• Log P: -2.0258002
• 摩尔折射率: 105.5169 cm^3
• 极化性: 35.976887 Å^3
• 极化表面积: 99.83 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 2