8-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 710667
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H24N2O2S/c20-16(15-5-4-14(22-15)13-3-1-9-18-13)19-10-7-17(8-11-19)6-2-12-21-17/h4-5,13,18H,1-3,6-12H2
• InChIKey: LEHVALUARUCYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5321442
• LogD (pH = 7.4): -0.3898755
• Log P: 1.6312246
• 摩尔折射率: 87.9691 cm^3
• 极化性: 33.97414 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2