4-methyl-N-(3-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)benzamide

• ChemBase编号: 795499
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCNC(=O)c1ccc(cc1)C)CC2)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H27N3O3/c1-15-3-5-16(6-4-15)19(26)21-10-7-17(24)23-11-8-20(9-12-23)13-18(25)22(2)14-20/h3-6H,7-14H2,1-2H3,(H,21,26)
• InChIKey: NFLYWHSKXZLGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(3-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)benzamide
• IUPAC传统名: 4-methyl-N-(3-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)benzamide
• 别名: 4-methyl-N-[3-(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35636336
• LogD (pH = 7.4): 0.3563638
• Log P: 0.3563638
• 摩尔折射率: 100.035 cm^3
• 极化性: 37.999783 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4