(3aS,7aR)-2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 555749
• 分子式: C13H18ClN5O3
• 平均质量: 327.76672
• 单一同位素质量: 327.10981714
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1n[nH]c(c1Cl)N)C(=O)O
• InChI: InChI=1S/C13H18ClN5O3/c1-18-3-2-7-4-19(6-13(7,5-18)12(21)22)11(20)9-8(14)10(15)17-16-9/h7H,2-6H2,1H3,(H,21,22)(H3,15,16,17)/t7-,13-/m0/s1
• InChIKey: WWDPKGKKZTWHRW-CPFSXVBKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9409623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.245778
• LogD (pH = 7.4): -3.252042
• Log P: -3.245299
• 摩尔折射率: 81.3731 cm^3
• 极化性: 30.379402 Å^3
• 极化表面积: 115.55 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: 5
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.94
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 2