7-methyl-2-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 468039
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN(Cc2ccc(cc2)C)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CCCN(C2=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-16-5-7-17(8-6-16)13-21(2)14-18(24)23-12-10-20(15-23)9-4-11-22(3)19(20)25/h5-8H,4,9-15H2,1-3H3
• InChIKey: RRMDNGUUJAQTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[N-methyl-N-(4-methylbenzyl)glycyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4127177
• LogD (pH = 7.4): 1.188884
• Log P: 1.4983659
• 摩尔折射率: 99.955 cm^3
• 极化性: 38.515217 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4