2-methyl-9-(2-methylfuran-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 425457
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(occ1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccoc1C)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-20(8-13-26-17)21(25)24-11-9-22(10-12-24)14-19(15-23(2)16-22)18-6-4-3-5-7-18/h3-8,13,19H,9-12,14-16H2,1-2H3
• InChIKey: BGABLVCPUVLGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(2-methylfuran-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(2-methylfuran-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-(2-methyl-3-furoyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.40194353
• LogD (pH = 7.4): 0.9794949
• Log P: 2.9462655
• 摩尔折射率: 104.6961 cm^3
• 极化性: 39.796265 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2