N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 386907
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c2c([nH]c1CNC(=O)C1N(CC3(C1)CCNCC3)C)ccc(c2C)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1nc3c([nH]1)ccc(c3C)C)CCNCC2
• InChI: InChI=1S/C20H29N5O/c1-13-4-5-15-18(14(13)2)24-17(23-15)11-22-19(26)16-10-20(12-25(16)3)6-8-21-9-7-20/h4-5,16,21H,6-12H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: VXPDGUDKGYWNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.6858377
• LogD (pH = 7.4): -2.1227927
• Log P: 1.3107555
• Molar Refractivity: 103.1103 cm^3
• Polarizability: 41.242954 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.49
• LOG S: -3.06
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3