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

• ChemBase编号: 429678
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CC(=O)N)C
• InChI: InChI=1S/C18H30N4O3S/c1-13(2)3-7-22-17(25)21(11-15(19)23)16(24)18(22)5-8-20(9-6-18)14-4-10-26-12-14/h13-14H,3-12H2,1-2H3,(H2,19,23)
• InChIKey: XTHBAJKNIVLFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(tetrahydro-3-thienyl)-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): -3.058831
• LogD (pH = 7.4): -1.4941504
• Log P: 0.17083678
• 摩尔折射率: 102.4011 cm^3
• 极化性: 39.950974 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: 0.67
• LOG S: -2.29
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5