3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-ol

• ChemBase ID: 637972
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(nccc1)O
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)16-12-21(10-4-9-20(16)11-14-6-7-14)18(23)15-5-3-8-19-17(15)22/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3,(H,19,22)
• InChIKey: MRUIOUADDGHKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32608214
• LogD (pH = 7.4): 1.1247624
• Log P: 2.6219485
• Molar Refractivity: 91.3392 cm^3
• Polarizability: 35.041637 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.54
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4