3-{4-oxo-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]butyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 400440
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21(25-13-17-9-15-8-16(10-17)12-18(25)11-15)6-3-7-24-14-23-20-5-2-1-4-19(20)22(24)27/h1-2,4-5,14-18H,3,6-13H2/t15-,16+,17+,18-
• InChIKey: OOLHVOQVZGGENT-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{4-oxo-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butyl}quinazolin-4-one
• Synonyms: 3-{4-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-4-oxobutyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3914475
• LogD (pH = 7.4): 2.3934815
• Log P: 2.3935075
• Molar Refractivity: 105.9999 cm^3
• Polarizability: 39.786037 Å^3
• Polar Surface Area: 52.98 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: 2.42
• LOG S: -3.93
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4