3-(2-methoxy-2-phenylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 369987
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(c1ccccc1)OC)CC2
• Canonical SMILES: COC(C(=O)N1CCC2(CC1)N(C)CCCNC2=O)c1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-21-12-6-11-20-18(24)19(21)9-13-22(14-10-19)17(23)16(25-2)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,24)
• InChIKey: AFDICFUWBATQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-2-phenylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(2-methoxy-2-phenylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[methoxy(phenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.140399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0167475
• LogD (pH = 7.4): -0.29661873
• Log P: 0.2174765
• 摩尔折射率: 96.2614 cm^3
• 极化性: 37.446342 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.22
• LOG S: -2.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3