4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)morpholine-3,5-dione

• ChemBase编号: 703843
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: N1(CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)C(=O)COCC1=O
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CN1C(=O)COCC1=O
• InChI: InChI=1S/C16H26N4O4/c1-17-5-3-16(4-6-17)12-19(8-7-18(16)2)13(21)9-20-14(22)10-24-11-15(20)23/h3-12H2,1-2H3
• InChIKey: SAFKOJNNLPYNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)morpholine-3,5-dione
• IUPAC传统名: 4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)morpholine-3,5-dione
• 别名: 4-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]morpholine-3,5-dione

理论计算性质

JChem

• Acid pKa: 16.735376
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -6.303357
• LogD (pH = 7.4): -3.9947824
• Log P: -2.3747091
• 摩尔折射率: 87.9138 cm^3
• 极化性: 34.322468 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.01
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2