ethyl 4-(2-oxo-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 601846
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)CCC1CCNCC=C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C17H29N3O3/c1-3-10-18-11-7-14-5-6-16(21)20(14)15-8-12-19(13-9-15)17(22)23-4-2/h3,14-15,18H,1,4-13H2,2H3
• InChIKey: OZGWHDGEDBUKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-oxo-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-oxo-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{2-[2-(allylamino)ethyl]-5-oxo-1-pyrrolidinyl}-1-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 5.5): -2.8319461
• LogD (pH = 7.4): -1.8576883
• Log P: 0.36043954
• 摩尔折射率: 89.6718 cm^3
• 极化性: 34.989594 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1