(1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 644817
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O/c26-22(20-5-1-2-6-21(20)23-11-3-4-12-23)25-15-18-9-10-19(16-25)24(14-18)13-17-7-8-17/h1-2,5-6,17-19H,3-4,7-16H2/t18-,19-/m1/s1
• InChIKey: CVCUWVOFMOVCHK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclopropylmethyl)-3-[2-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24617967
• LogD (pH = 7.4): 1.3198576
• Log P: 2.9828625
• Molar Refractivity: 106.7129 cm^3
• Polarizability: 40.53858 Å^3
• Polar Surface Area: 26.79 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: 2.05
• LOG S: -3.53
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4