(1S,5R)-3-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 466959
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3n(C4CC4)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C21H24N4O2/c26-20-15-6-7-18(25(20)13-16-4-1-2-10-22-16)14-23(12-15)21(27)19-5-3-11-24(19)17-8-9-17/h1-5,10-11,15,17-18H,6-9,12-14H2/t15-,18+/m0/s1
• InChIKey: UDDBLXAXXQOBHE-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-cyclopropylpyrrole-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2886336
• LogD (pH = 7.4): 1.306079
• Log P: 1.3063064
• Molar Refractivity: 101.1522 cm^3
• Polarizability: 38.77408 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.76
• LOG S: -1.22
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4