3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 593659
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1c(noc1C1CCCC1)CN1C(=O)OC2(C1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1noc(n1)C1CCCC1)CCNCC2
• InChI: InChI=1S/C15H22N4O3/c20-14-19(10-15(21-14)5-7-16-8-6-15)9-12-17-13(22-18-12)11-3-1-2-4-11/h11,16H,1-10H2
• InChIKey: LLACRSQSVALULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.172065
• LogD (pH = 7.4): -1.1332314
• Log P: 1.1378987
• 摩尔折射率: 79.7412 cm^3
• 极化性: 30.618109 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.73
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3