9-(cyclopropylmethyl)-4-(furan-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 406176
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cocc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ccoc1
• InChI: InChI=1S/C19H29N3O2/c1-20-9-10-21(12-17-5-11-24-14-17)15-19(20)6-4-18(23)22(8-7-19)13-16-2-3-16/h5,11,14,16H,2-4,6-10,12-13,15H2,1H3
• InChIKey: XRQJMNHOLMOGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-4-(furan-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-4-(furan-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-4-(3-furylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8102728
• LogD (pH = 7.4): -0.09649459
• Log P: 1.1986223
• Molar Refractivity: 94.717 cm^3
• Polarizability: 36.88724 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -2.76
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4