2-[8-(1-benzothiophen-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 747548
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C23H30N4O3S/c1-16(2)7-10-27-22(30)26(15-20(24)28)21(29)23(27)8-11-25(12-9-23)14-18-13-17-5-3-4-6-19(17)31-18/h3-6,13,16H,7-12,14-15H2,1-2H3,(H2,24,28)
• InChIKey: DWOJOXJXMXVTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(1-benzothiophen-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC Traditional name: 2-[8-(1-benzothiophen-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• Synonyms: 2-[8-(1-benzothien-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.857109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9774749
• LogD (pH = 7.4): 0.57068986
• Log P: 2.2669811
• Molar Refractivity: 120.3962 cm^3
• Polarizability: 47.81228 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.58
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 6