1-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 512233
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(=O)N1CCCC1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H29N3O4/c1-3-6-14(2)21-13-18(25-17(21)24)7-11-20(12-8-18)16(23)15(22)19-9-4-5-10-19/h14H,3-13H2,1-2H3
• InChIKey: PHUOAHUTDOTJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: 3-(1-methylbutyl)-8-[oxo(pyrrolidin-1-yl)acetyl]-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): 0.78857434
• LogD (pH = 7.4): 0.78857434
• Log P: 0.78857434
• 摩尔折射率: 92.7697 cm^3
• 极化性: 36.079884 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4