2-(propan-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 747164
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)15-6-5-11-19(15)17(20)16-8-7-14(21-16)12-18-9-3-4-10-18/h5-8,13,15H,3-4,9-12H2,1-2H3
• InChIKey: IZXHTUBXPYHIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-isopropyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydropyrrole
• 别名: 2-isopropyl-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-2,5-dihydro-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.109826125
• LogD (pH = 7.4): 1.639843
• Log P: 2.2584412
• 摩尔折射率: 85.0459 cm^3
• 极化性: 31.953363 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.02
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4