9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 318237
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(C(=O)CCC2(N(CCN(C2)c2cc(ncc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-16-13-18(6-9-21-16)24-12-11-22(2)20(15-24)7-5-19(25)23(10-8-20)14-17-3-4-17/h6,9,13,17H,3-5,7-8,10-12,14-15H2,1-2H3
• InChIKey: KZHNKBXUPHMNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1152775
• LogD (pH = 7.4): -1.155257
• Log P: 1.1387216
• Molar Refractivity: 100.5241 cm^3
• Polarizability: 38.66014 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3