2-[(5-cyclopentylthiophen-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 850583
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2sc(cc2)C2CCCC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H30N2O2S/c23-13-12-22-10-3-8-20(19(22)24)9-11-21(15-20)14-17-6-7-18(25-17)16-4-1-2-5-16/h6-7,16,23H,1-5,8-15H2
• InChIKey: NPEUZMFZPVWLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopentylthiophen-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopentylthiophen-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopentyl-2-thienyl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5314509
• LogD (pH = 7.4): 0.6082333
• Log P: 2.892191
• 摩尔折射率: 101.8475 cm^3
• 极化性: 39.534374 Å^3
• 极化表面积: 43.78 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: 2.88
• LOG S: -4.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5