4-(5-chlorothiophene-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 397053
• 分子式: C15H20ClN3O2S
• 平均质量: 341.8562
• 单一同位素质量: 341.09647558
• SMILES: N1(C(=O)c2sc(cc2)Cl)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C15H20ClN3O2S/c1-18-8-9-19(14(21)11-2-3-12(16)22-11)10-15(18)5-4-13(20)17-7-6-15/h2-3H,4-10H2,1H3,(H,17,20)
• InChIKey: VVKANBNLGOSSTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6996529
• LogD (pH = 7.4): 0.8421244
• Log P: 1.0936412
• 摩尔折射率: 86.5486 cm^3
• 极化性: 33.539192 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1