1-methyl-4-(morpholine-4-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 585090
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)N1CCOCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H26N4O4S/c1-16-6-7-18(23(20,21)17-8-10-22-11-9-17)12-14(16)3-2-13(19)15-5-4-14/h2-12H2,1H3,(H,15,19)
• InChIKey: KUCLXCCPPWFKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(morpholine-4-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(morpholine-4-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(4-morpholinylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.269192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8902109
• LogD (pH = 7.4): -2.3931606
• Log P: -2.1756194
• 摩尔折射率: 86.2671 cm^3
• 极化性: 34.687878 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -3.02
• LOG S: -0.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 0