6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 755583
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N(CC#C)CC=C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)CC#C
• InChI: InChI=1S/C19H27N3O3/c1-3-10-21(11-4-2)19(25)16-8-9-18(24)22(15-16)14-6-13-20-12-5-7-17(20)23/h1,4,16H,2,5-15H2
• InChIKey: NFTMNHOPENJQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40046895
• LogD (pH = 7.4): -0.40046865
• Log P: -0.40046865
• 摩尔折射率: 96.251 cm^3
• 极化性: 36.575 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9