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

• ChemBase编号: 441590
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)C1CC1
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H29N3O4S/c1-17-9-10-19(24(21,22)14-3-4-14)13-16(17)6-5-15(20)18(8-7-16)11-12-23-2/h14H,3-13H2,1-2H3
• InChIKey: FIUZHFRAGYKUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropanesulfonyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(cyclopropanesulfonyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(cyclopropylsulfonyl)-9-(2-methoxyethyl)-1-methyl-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): -2.5804796
• LogD (pH = 7.4): -1.1690956
• Log P: -1.001773
• 摩尔折射率: 92.0235 cm^3
• 极化性: 36.817608 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.21
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4