9-(cyclopropylmethyl)-1-methyl-4-(2-methylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 610274
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(occ1)C
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-17(6-12-26-15)19(25)23-11-10-21(2)20(14-23)7-5-18(24)22(9-8-20)13-16-3-4-16/h6,12,16H,3-5,7-11,13-14H2,1-2H3
• InChIKey: LUXBXCDFQOIONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-1-methyl-4-(2-methyl-3-furoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1705714
• LogD (pH = 7.4): 0.437682
• Log P: 0.7547793
• Molar Refractivity: 100.1958 cm^3
• Polarizability: 38.148567 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.42
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3