(3aS,7aR)-5-methyl-2-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 827949
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(C(=O)N3C[C@@]4([C@H](C3)CCN(C4)C)C(=O)O)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(C)nn2c1nc(C)cc2C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-11-7-12(2)24-16(20-11)15(13(3)21-24)17(25)23-8-14-5-6-22(4)9-19(14,10-23)18(26)27/h7,14H,5-6,8-10H2,1-4H3,(H,26,27)/t14-,19-/m0/s1
• InChIKey: IKYHLZXFOBCMKL-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8007584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6581297
• LogD (pH = 7.4): -2.664086
• Log P: -2.6578147
• 摩尔折射率: 111.3475 cm^3
• 极化性: 37.734684 Å^3
• 极化表面积: 91.04 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: 1
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 2