2-[1-(3-methylbutyl)-2,4-dioxo-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 472087
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)CC(=O)N)C
• InChI: InChI=1S/C19H32N4O3S/c1-14(2)3-8-23-18(26)22(13-16(20)24)17(25)19(23)6-9-21(10-7-19)15-4-11-27-12-5-15/h14-15H,3-13H2,1-2H3,(H2,20,24)
• InChIKey: QMXJURNKGSUPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.83008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.017447
• LogD (pH = 7.4): -1.7963912
• Log P: 0.38670397
• 摩尔折射率: 107.1125 cm^3
• 极化性: 41.78514 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.6
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5