1-(3-methylbutyl)-8-(2-methylpropyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 742666
• Molecular Formular: C24H38N4O2
• Molecular Mass: 414.58412
• Monoisotopic Mass: 414.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C24H38N4O2/c1-19(2)9-15-28-23(30)27(14-5-6-21-7-12-25-13-8-21)22(29)24(28)10-16-26(17-11-24)18-20(3)4/h7-8,12-13,19-20H,5-6,9-11,14-18H2,1-4H3
• InChIKey: CPRLCPFNXOEAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-8-(2-methylpropyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methylbutyl)-8-(2-methylpropyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-isobutyl-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1560775
• LogD (pH = 7.4): 1.2391223
• Log P: 3.3473368
• Molar Refractivity: 120.3085 cm^3
• Polarizability: 46.90361 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.53
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7