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

• ChemBase编号: 687206
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H32N2O3S/c1-3-18-16(2)28-14-19(18)21(26)23-10-8-22(9-11-23)7-6-20(25)24(15-22)13-17-5-4-12-27-17/h14,17H,3-13,15H2,1-2H3
• InChIKey: REZCLIUGPQAWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-ethyl-5-methylthiophene-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-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): 2.958663
• LogD (pH = 7.4): 2.9586635
• Log P: 2.9586635
• 摩尔折射率: 112.1509 cm^3
• 极化性: 42.708614 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.21
• LOG S: -4.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4