9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 572679
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1nn(c(n1)C)CCCN1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C22H32N6O/c1-19-23-24-25-28(19)14-5-13-26-16-11-22(12-17-26)10-8-21(29)27(18-22)15-9-20-6-3-2-4-7-20/h2-4,6-7H,5,8-18H2,1H3
• InChIKey: YTIKZLGOKKAELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8694162
• LogD (pH = 7.4): -0.43380332
• Log P: 1.4520583
• Molar Refractivity: 127.3895 cm^3
• Polarizability: 43.72807 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -3.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7