N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 679889
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: n1c2c(c(nc1CNC(=O)C1NCC3(C1)CCNCC3)C)CCCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H29N5O/c1-13-14-4-2-3-5-15(14)24-17(23-13)11-21-18(25)16-10-19(12-22-16)6-8-20-9-7-19/h16,20,22H,2-12H2,1H3,(H,21,25)
• InChIKey: MFGLUIGXZUBSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.024421
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.980425
• LogD (pH = 7.4): -4.503922
• Log P: 0.7004587
• Molar Refractivity: 97.3206 cm^3
• Polarizability: 38.002678 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -2.4
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3