1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 774082
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: C12(N(CCN(CC(=O)N3CCOCC3)C1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C16H28N4O3/c1-18-6-7-19(12-15(22)20-8-10-23-11-9-20)13-16(18)3-2-14(21)17-5-4-16/h2-13H2,1H3,(H,17,21)
• InChIKey: DIYZEJRSCWFCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[2-(4-morpholinyl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.577808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.717076
• LogD (pH = 7.4): -2.9832182
• Log P: -1.7704573
• 摩尔折射率: 87.527 cm^3
• 极化性: 34.207493 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.71
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2