N-cyclopentyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 788196
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccsc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H21N3O3S/c20-14-5-7-17-16(22)19(14)10-15(21)18(13-3-1-2-4-13)9-12-6-8-23-11-12/h6,8,11,13H,1-5,7,9-10H2,(H,17,22)
• InChIKey: MSESKPFHYORIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopentyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.528252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98847806
• LogD (pH = 7.4): 0.98847777
• Log P: 0.9884781
• 摩尔折射率: 86.474 cm^3
• 极化性: 33.325096 Å^3
• 极化表面积: 69.72 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: 0.14
• LOG S: -3.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5