7-[4-(benzyloxy)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 774419
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCCOCc1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCCOCc1ccccc1
• InChI: InChI=1S/C18H24N2O4/c1-19-13-18(24-17(19)22)9-10-20(14-18)16(21)8-5-11-23-12-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: JAYBWVNXELXCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(benzyloxy)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[4-(benzyloxy)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[4-(benzyloxy)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0583647
• LogD (pH = 7.4): 1.058365
• Log P: 1.058365
• 摩尔折射率: 89.1808 cm^3
• 极化性: 34.793034 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6