N,N-dimethyl-3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide

• ChemBase编号: 728909
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)N(C)C)CCC2)CCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-23(2)20(26)11-15-24-14-6-12-22(17-24)13-9-21(27)25(18-22)16-10-19-7-4-3-5-8-19/h3-5,7-8H,6,9-18H2,1-2H3
• InChIKey: WMSKIJQFPLSXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide
• 别名: N,N-dimethyl-3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undec-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7260028
• LogD (pH = 7.4): -0.2972668
• Log P: 1.5991602
• 摩尔折射率: 108.7634 cm^3
• 极化性: 42.27966 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6