1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(morpholin-4-yl)ethane-1,2-dione

• ChemBase编号: 443535
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C(=O)(C(=O)N1CCOCC1)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(C(=O)N1CCC2(CC1)CCNCC2)N1CCOCC1
• InChI: InChI=1S/C15H25N3O3/c19-13(14(20)18-9-11-21-12-10-18)17-7-3-15(4-8-17)1-5-16-6-2-15/h16H,1-12H2
• InChIKey: TUKJAOQNVQPGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(morpholin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(morpholin-4-yl)ethane-1,2-dione
• 别名: 3-[morpholin-4-yl(oxo)acetyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1348886
• LogD (pH = 7.4): -3.6616905
• Log P: -0.90394485
• 摩尔折射率: 79.1402 cm^3
• 极化性: 30.844141 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1