8-[3-(dimethylamino)propanoyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 662637
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)CCN(C)C)CC2
• Canonical SMILES: CN(CCC(=O)N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-17(18-7-5-4-6-8-18)15-24-16-21(27-20(24)26)10-13-23(14-11-21)19(25)9-12-22(2)3/h4-8,17H,9-16H2,1-3H3
• InChIKey: IXVNYNLGSMLJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethylamino)propanoyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(dimethylamino)propanoyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(N,N-dimethyl-beta-alanyl)-3-(2-phenylpropyl)-1-oxa-3,8-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): -1.7180761
• LogD (pH = 7.4): -0.19775493
• Log P: 1.5489175
• 摩尔折射率: 105.4934 cm^3
• 极化性: 41.130573 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6