2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 406223
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H28N4OS/c1-16-2-3-18(26-16)13-23-10-7-20(8-11-23)6-4-19(25)24(14-20)9-5-17-12-21-15-22-17/h2-3,12,15H,4-11,13-14H2,1H3,(H,21,22)
• InChIKey: MLVUMFFINFJCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-methyl-2-thienyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.812384
• LogD (pH = 7.4): 0.38767314
• Log P: 2.2824159
• 摩尔折射率: 105.4536 cm^3
• 极化性: 40.525097 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5