7-[(5-cyclopentylthiophen-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 738704
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: s1c(ccc1CN1CC2(OC(=O)NC2)CCC1)C1CCCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C17H24N2O2S/c20-16-18-11-17(21-16)8-3-9-19(12-17)10-14-6-7-15(22-14)13-4-1-2-5-13/h6-7,13H,1-5,8-12H2,(H,18,20)
• InChIKey: HQSBZFVPTZDTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-cyclopentylthiophen-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(5-cyclopentylthiophen-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-cyclopentyl-2-thienyl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.919711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6497219
• LogD (pH = 7.4): 2.4077058
• Log P: 3.4893463
• 摩尔折射率: 87.0913 cm^3
• 极化性: 34.09138 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3