1-(2,3-dihydro-1H-inden-2-yl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-1,4-diazepane

• ChemBase ID: 408887
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-27-14-13-23-10-7-20(17-23)22(26)25-9-4-8-24(11-12-25)21-15-18-5-2-3-6-19(18)16-21/h2-3,5-6,20-21H,4,7-17H2,1H3
• InChIKey: APLPSOIBCLRIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(2-methoxyethyl)-3-pyrrolidinyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.22
• LOG S: -3.81
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 109.537 cm^3
• Polarizability: 42.40641 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.596634
• LogD (pH = 7.4): -1.3089029
• Log P: 1.5879221