4-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 590439
• 分子式: C14H20ClN3O3S2
• 平均质量: 377.9099
• 单一同位素质量: 377.0634612
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H20ClN3O3S2/c1-17-8-9-18(23(20,21)13-3-2-11(15)22-13)10-14(17)5-4-12(19)16-7-6-14/h2-3H,4-10H2,1H3,(H,16,19)
• InChIKey: HQASKSGJIITVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-chlorothiophen-2-ylsulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-chloro-2-thienyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.968184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21584192
• LogD (pH = 7.4): 0.8234584
• Log P: 0.88258815
• 摩尔折射率: 89.0039 cm^3
• 极化性: 36.05511 Å^3
• 极化表面积: 69.72 Å^2