methyl 2-({1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}sulfonyl)benzoate

• ChemBase编号: 589750
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H23N3O5S/c1-19-12-9-18-16(22)17(19)7-10-20(11-8-17)26(23,24)14-6-4-3-5-13(14)15(21)25-2/h3-6H,7-12H2,1-2H3,(H,18,22)
• InChIKey: CBEBBAPHPUEZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}sulfonyl)benzoate
• IUPAC传统名: methyl 2-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-ylsulfonyl}benzoate
• 别名: methyl 2-[(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)sulfonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.148389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49443462
• LogD (pH = 7.4): -0.0035426999
• Log P: 0.008250774
• 摩尔折射率: 96.36 cm^3
• 极化性: 37.961708 Å^3
• 极化表面积: 96.02 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3