2-{2-oxo-8-[6-oxo-1-(propan-2-yl)piperidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 752078
• 分子式: C18H27N3O6
• 平均质量: 381.42348
• 单一同位素质量: 381.1899856
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1CN(C(=O)CC1)C(C)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1CCC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H27N3O6/c1-12(2)21-9-13(3-4-14(21)22)16(25)19-7-5-18(6-8-19)11-20(10-15(23)24)17(26)27-18/h12-13H,3-11H2,1-2H3,(H,23,24)
• InChIKey: WEYKJSHPWXPBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-8-[6-oxo-1-(propan-2-yl)piperidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: [8-(1-isopropyl-6-oxopiperidine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(1-isopropyl-6-oxopiperidin-3-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.53136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.977268
• LogD (pH = 7.4): -4.3815017
• Log P: -1.0157014
• 摩尔折射率: 93.9756 cm^3
• 极化性: 36.711624 Å^3

Provided by Chembridge

• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.52