2-methyl-9-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 574469
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C20H26N2O3/c1-14-11-16-12-15(3-4-17(16)25-14)19(24)22-9-7-20(8-10-22)6-5-18(23)21(2)13-20/h3-4,12,14H,5-11,13H2,1-2H3
• InChIKey: HXUOVXYHYQQOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4545735
• LogD (pH = 7.4): 1.4545739
• Log P: 1.4545739
• 摩尔折射率: 96.2835 cm^3
• 极化性: 36.728428 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1