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

• ChemBase ID: 701851
• Molecular Formular: C14H19ClN4O3
• Molecular Mass: 326.77866
• Monoisotopic Mass: 326.11456817
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)c(cn(n1)C)Cl
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nn(cc1Cl)C)C(=O)O
• InChI: InChI=1S/C14H19ClN4O3/c1-17-4-3-9-5-19(8-14(9,7-17)13(21)22)12(20)11-10(15)6-18(2)16-11/h6,9H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,14-/m0/s1
• InChIKey: SIADGALSDUYEPV-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9721675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3824697
• LogD (pH = 7.4): -2.3882582
• Log P: -2.3819304
• Molar Refractivity: 92.6354 cm^3
• Polarizability: 30.958858 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.74
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2