7-methyl-3-(5-phenylpentanoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 730340
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CCCCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CCCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-23-15-7-14-22-20(26)21(23)12-16-24(17-13-21)19(25)11-6-5-10-18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-17H2,1H3,(H,22,26)
• InChIKey: MCJVDGQBKIPLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(5-phenylpentanoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(5-phenylpentanoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(5-phenylpentanoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.329943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.611011
• LogD (pH = 7.4): 1.1091189
• Log P: 1.6232145
• 摩尔折射率: 103.975 cm^3
• 极化性: 40.36121 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5