9-[4-(benzyloxy)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 495052
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCOCc1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CCCOCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-22-17-21(10-9-19(22)24)11-13-23(14-12-21)20(25)8-5-15-26-16-18-6-3-2-4-7-18/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: KNASEMDOXDLOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(benzyloxy)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(benzyloxy)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(benzyloxy)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3776324
• LogD (pH = 7.4): 1.3776326
• Log P: 1.3776326
• 摩尔折射率: 101.9418 cm^3
• 极化性: 39.599396 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6