1-[3-(4-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethan-1-one

• ChemBase编号: 668732
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: c1(cc(C2CN(CC2)C/C=C/C(C)C)ccn1)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(/C=C/CN1CCC(C1)c1ccnc(c1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C23H28N2O/c1-17(2)6-5-12-25-13-10-22(16-25)20-9-11-24-23(15-20)21-8-4-7-19(14-21)18(3)26/h4-9,11,14-15,17,22H,10,12-13,16H2,1-3H3/b6-5+
• InChIKey: JXRFWILADKGDJV-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(4-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone
• 别名: 1-[3-(4-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.97811
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.573457
• LogD (pH = 7.4): 3.3707194
• Log P: 4.317267
• 摩尔折射率: 109.0916 cm^3
• 极化性: 43.112614 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.07
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6