N-cyclopentyl-4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4-oxobutanamide

• ChemBase编号: 523081
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C17H29N3O4/c21-15(19-14-3-1-2-4-14)5-6-16(22)20-8-10-24-17(12-20)11-18-7-9-23-13-17/h14,18H,1-13H2,(H,19,21)
• InChIKey: QZJMYXBFGXCDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4-oxobutanamide
• 别名: N-cyclopentyl-4-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.482513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.82931
• LogD (pH = 7.4): -2.3381925
• Log P: -0.80450666
• 摩尔折射率: 88.7179 cm^3
• 极化性: 35.2345 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4