(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(1H-pyrazole-3-carbonyl)-decahydroisoquinoline

• ChemBase ID: 858237
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1n[nH]cc1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-25-14-19-5-2-16(22-8-10-26-11-9-22)12-15(19)4-7-23(13-19)18(24)17-3-6-20-21-17/h3,6,15-16H,2,4-5,7-14H2,1H3,(H,20,21)/t15-,16-,19+/m1/s1
• InChIKey: WHUJCSWINZDYGG-MDZRGWNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(1H-pyrazole-3-carbonyl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(1H-pyrazole-3-carbonyl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)-2-(1H-pyrazol-3-ylcarbonyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8068328
• LogD (pH = 7.4): -0.03655911
• Log P: 0.7329258
• Molar Refractivity: 100.202 cm^3
• Polarizability: 38.3561 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.36
• LOG S: -1.99
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4