2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 594566
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H28N2O4/c1-16-5-3-6-18(13-16)14-23-9-4-7-22(21(23)26)8-10-24(15-22)20(25)19-17(2)27-11-12-28-19/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: JRGQNFOMHLWEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3805588
• LogD (pH = 7.4): 1.3805594
• Log P: 1.3805594
• 摩尔折射率: 108.4713 cm^3
• 极化性: 41.09933 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3