N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 550961
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(NC1(CC1)Cc1cc(ccc1)C)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O/c1-17-6-4-7-18(14-17)15-22(9-10-22)24-21(26)20(25-12-2-3-13-25)19-8-5-11-23-16-19/h4-8,11,14,16,20H,2-3,9-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: IRAKIWXUKFAQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.45486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2762573
• LogD (pH = 7.4): 2.8475056
• Log P: 3.1253297
• 摩尔折射率: 104.0432 cm^3
• 极化性: 40.49143 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.01
• LOG S: -3.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6