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

• ChemBase编号: 353986
• 分子式: C18H33N3O3S
• 平均质量: 371.53792
• 单一同位素质量: 371.22426293
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H33N3O3S/c1-3-4-13-25(23,24)21-12-11-19(2)18(15-21)8-7-17(22)20(10-9-18)14-16-5-6-16/h16H,3-15H2,1-2H3
• InChIKey: CMVWCCOYDZHWJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.084957
• LogD (pH = 7.4): 0.35152996
• Log P: 0.531925
• 摩尔折射率: 99.4606 cm^3
• 极化性: 39.762886 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.1
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5