1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-bis(hydroxymethyl)butan-1-one

• ChemBase编号: 852448
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(CO)(CO)CC
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(C)CCN2C)(CO)CO
• InChI: InChI=1S/C16H31N3O3/c1-4-15(12-20,13-21)14(22)19-7-5-16(6-8-19)11-17(2)9-10-18(16)3/h20-21H,4-13H2,1-3H3
• InChIKey: YHJCZJOLIVYCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-bis(hydroxymethyl)butan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-bis(hydroxymethyl)butan-1-one
• 别名: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-2-ethylpropane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.539861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.299955
• LogD (pH = 7.4): -2.6969123
• Log P: -1.102679
• 摩尔折射率: 87.5029 cm^3
• 极化性: 34.25281 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.63
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4