8-[2-(dimethylamino)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 740036
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)CN(C)C)CC2)C
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)14-17(23)22-11-9-19(10-12-22)13-16(18(24)21(19)3)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
• InChIKey: SLWKMZDWSAMFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(N,N-dimethylglycyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.600559
• LogD (pH = 7.4): 0.036361758
• Log P: 0.3898247
• 摩尔折射率: 94.865 cm^3
• 极化性: 36.751358 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3