(1R,5R)-6-(cyclobutylmethyl)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 510355
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H33N3O/c1-4-24-15(2)10-20(16(24)3)21(25)23-13-18-8-9-19(14-23)22(12-18)11-17-6-5-7-17/h10,17-19H,4-9,11-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: TZOJBTCIIWKKGN-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.36990216
• LogD (pH = 7.4): 1.022974
• Log P: 2.9730806
• Molar Refractivity: 104.0478 cm^3
• Polarizability: 39.44175 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.31
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4