7-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 847484
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1nc2c(cn1)CCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1ncc3c(n1)CCC3)COCC2
• InChI: InChI=1S/C16H21N3O2/c20-15-4-5-16(6-7-21-11-16)10-19(15)9-14-17-8-12-2-1-3-13(12)18-14/h8H,1-7,9-11H2
• InChIKey: KENUZROOVKAEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8978759
• LogD (pH = 7.4): 0.8978977
• Log P: 0.89789796
• 摩尔折射率: 78.6646 cm^3
• 极化性: 30.213688 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.58
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2