2-[4-(benzyloxy)butanoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 557679
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CCCOCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CCCOCc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-18(2)24-13-7-11-22(21(24)26)12-14-23(17-22)20(25)10-6-15-27-16-19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3
• InChIKey: AUVNUJPBHBQQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)butanoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(benzyloxy)butanoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(benzyloxy)butanoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2183807
• LogD (pH = 7.4): 2.2183814
• Log P: 2.2183814
• 摩尔折射率: 106.56 cm^3
• 极化性: 41.440105 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7