4-methanesulfonyl-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 385973
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)C
• InChI: InChI=1S/C14H27N3O4S/c1-15-8-9-17(22(3,19)20)12-14(15)5-4-13(18)16(7-6-14)10-11-21-2/h4-12H2,1-3H3
• InChIKey: FRTYHRHFNNWIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-methanesulfonyl-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(methylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4318933
• LogD (pH = 7.4): -1.9679025
• Log P: -1.771716
• 摩尔折射率: 84.5647 cm^3
• 极化性: 33.871105 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.01
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3