9-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681511
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)c(c(sc1)C)CC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2csc(c2CC)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3S/c1-4-17-16(2)27-14-18(17)20(25)22-11-8-21(9-12-22)7-6-19(24)23(15-21)10-5-13-26-3/h14H,4-13,15H2,1-3H3
• InChIKey: ZGKUEYIIACZDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5530581
• LogD (pH = 7.4): 2.5530586
• Log P: 2.5530586
• 摩尔折射率: 109.8051 cm^3
• 极化性: 41.59311 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6