(1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 839923
• Molecular Formular: C22H30ClN3O
• Molecular Mass: 387.9461
• Monoisotopic Mass: 387.20774028
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H30ClN3O/c23-20-11-18(6-8-21(20)24-9-1-2-10-24)22(27)26-14-17-5-7-19(15-26)25(13-17)12-16-3-4-16/h6,8,11,16-17,19H,1-5,7,9-10,12-15H2/t17-,19-/m1/s1
• InChIKey: VHUMPIQYKBGGIP-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35705623
• LogD (pH = 7.4): 1.9215491
• Log P: 3.5869071
• Molar Refractivity: 111.5177 cm^3
• Polarizability: 42.403114 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: 3.7
• LOG S: -5.19
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4