3-(pentan-2-yl)-8-[4-(pyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 728227
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCN1CCCC1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCCN1CCCC1)C
• InChI: InChI=1S/C20H35N3O3/c1-3-7-17(2)23-16-20(26-19(23)25)9-14-22(15-10-20)18(24)8-6-13-21-11-4-5-12-21/h17H,3-16H2,1-2H3
• InChIKey: PXVKQHJICPOVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[4-(pyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[4-(pyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(4-pyrrolidin-1-ylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.780737
• LogD (pH = 7.4): -0.4997676
• Log P: 1.605743
• 摩尔折射率: 102.2426 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7