4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 856414
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(C(=O)N2CC=C(CC2)c2ccccc2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21-13-20(16-25(21)15-17-5-4-10-23-14-17)22(27)24-11-8-19(9-12-24)18-6-2-1-3-7-18/h1-8,10,14,20H,9,11-13,15-16H2
• InChIKey: NGXSSHKAVQVVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.257905
• LogD (pH = 7.4): 1.3291699
• Log P: 1.3301795
• 摩尔折射率: 104.7934 cm^3
• 极化性: 40.068 Å^3
• 极化表面积: 53.51 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: 1.58
• LOG S: -1.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4