1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 461257
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H33N3O2/c1-22-13-11-21(12-14-22)17-24(16-15-23(21)2)20(25)6-4-5-18-7-9-19(26-3)10-8-18/h7-10H,4-6,11-17H2,1-3H3
• InChIKey: NPCDFJKXIFXHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)butan-1-one
• 别名: 4-[4-(4-methoxyphenyl)butanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1742382
• LogD (pH = 7.4): 0.15475427
• Log P: 1.7805641
• 摩尔折射率: 106.0372 cm^3
• 极化性: 41.43518 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5