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

• ChemBase编号: 851394
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)c2sc(cc2)COC)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H25N3O3S/c1-19-9-10-20(12-17(19)6-5-15(21)18-8-7-17)16(22)14-4-3-13(24-14)11-23-2/h3-4H,5-12H2,1-2H3,(H,18,21)
• InChIKey: ALJGPMOXLCJKJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.523334
• LogD (pH = 7.4): 0.050943956
• Log P: 0.33181664
• 摩尔折射率: 93.9351 cm^3
• 极化性: 35.950138 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3