9-(cyclopropylmethyl)-1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 685180
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCc2cnccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCCc1cccnc1)CCN2C
• InChI: InChI=1S/C22H34N4O/c1-24-14-15-25(12-3-5-19-4-2-11-23-16-19)18-22(24)9-8-21(27)26(13-10-22)17-20-6-7-20/h2,4,11,16,20H,3,5-10,12-15,17-18H2,1H3
• InChIKey: KNEKINQDWUHXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-1-methyl-4-(3-pyridin-3-ylpropyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9224886
• LogD (pH = 7.4): -0.1937298
• Log P: 1.5739342
• Molar Refractivity: 109.4027 cm^3
• Polarizability: 42.740177 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -2.02
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6