1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 828742
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)COCC2OCCCC2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C18H33N3O3/c1-19-8-6-18(7-9-19)15-21(11-10-20(18)2)17(22)14-23-13-16-5-3-4-12-24-16/h16H,3-15H2,1-2H3
• InChIKey: CSUDKJDLMLIHKY-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}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 1,9-dimethyl-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.790264
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9472501
• LogD (pH = 7.4): -1.7010584
• Log P: -0.09620563
• 摩尔折射率: 94.9592 cm^3
• 极化性: 37.348866 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 1.15
• LOG S: -2.66
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4