2-benzyl-9-(1,4-dithiepan-6-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862746
• Molecular Formular: C21H30N2OS2
• Molecular Mass: 390.6057
• Monoisotopic Mass: 390.17995559
• SMILES: N1(C(=O)CCC2(C1)CCN(C1CSCCSC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)C1CSCCSC1
• InChI: InChI=1S/C21H30N2OS2/c24-20-6-7-21(17-23(20)14-18-4-2-1-3-5-18)8-10-22(11-9-21)19-15-25-12-13-26-16-19/h1-5,19H,6-17H2
• InChIKey: LCRSIDICEBFREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(1,4-dithiepan-6-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-(1,4-dithiepan-6-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(1,4-dithiepan-6-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.60547537
• LogD (pH = 7.4): 0.75259525
• Log P: 2.7527955
• Molar Refractivity: 114.1222 cm^3
• Polarizability: 44.63004 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -4.8
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3