1-methyl-4-[4-(thiophen-2-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 429073
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CCCc2sccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-20-11-12-21(14-18(20)8-7-16(22)19-10-9-18)17(23)6-2-4-15-5-3-13-24-15/h3,5,13H,2,4,6-12,14H2,1H3,(H,19,22)
• InChIKey: DNUFPOQUSZSYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(thiophen-2-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[4-(thiophen-2-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[4-(2-thienyl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.6394415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2780014
• LogD (pH = 7.4): 0.48657763
• Log P: 1.1929032
• 摩尔折射率: 95.9913 cm^3
• 极化性: 37.260773 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4