4-(5-acetylthiophene-2-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 425938
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H27N3O3S/c1-4-10-22-11-9-20(8-7-18(22)25)14-23(13-12-21(20)3)19(26)17-6-5-16(27-17)15(2)24/h4-6H,1,7-14H2,2-3H3
• InChIKey: ONIRPAXLYDHKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-2-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-acetylthiophene-2-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-acetyl-2-thienyl)carbonyl]-9-allyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.686138
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.024222864
• LogD (pH = 7.4): 0.9278482
• Log P: 0.9686133
• 摩尔折射率: 106.8302 cm^3
• 极化性: 40.59029 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4