1-methyl-9-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 593494
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C14H24N4O3/c1-16-7-4-15-12(19)14(16)2-5-17(6-3-14)13(20)18-8-10-21-11-9-18/h2-11H2,1H3,(H,15,19)
• InChIKey: SKLPFPGAIJHBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(morpholin-4-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.162207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.949169
• LogD (pH = 7.4): -1.7912343
• Log P: -1.7094849
• 摩尔折射率: 78.1293 cm^3
• 极化性: 30.16648 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.6
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 0