(3R,5S)-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 404349
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H24N4O2/c1-12-10-17-4-3-15(12)19-5-2-6-20(8-7-19)16(22)14-9-13(21)11-18-14/h3-4,10,13-14,18,21H,2,5-9,11H2,1H3/t13-,14+/m1/s1
• InChIKey: HCHNIEAEUBOLHQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5910053
• LogD (pH = 7.4): -3.1693034
• Log P: -0.510481
• Molar Refractivity: 85.2961 cm^3
• Polarizability: 32.65301 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.13
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2