2-ethyl-9-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376208
• 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)CCN(C(=O)CN(Cc1ccc(cc1)C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CN(Cc2ccc(cc2)C)C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-4-24-17-22(10-9-20(24)26)11-13-25(14-12-22)21(27)16-23(3)15-19-7-5-18(2)6-8-19/h5-8H,4,9-17H2,1-3H3
• InChIKey: UFCGICKTHFQOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[N-methyl-N-(4-methylbenzyl)glycyl]-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): -0.123297445
• LogD (pH = 7.4): 1.4783146
• Log P: 1.7878081
• 摩尔折射率: 109.2528 cm^3
• 极化性: 42.19976 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5