1-[2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one

• ChemBase编号: 647775
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CN1CCCC1=O
• InChI: InChI=1S/C22H29F2N3O2/c23-19-4-1-3-18(22(19)24)13-25-10-6-16(7-11-25)17-8-12-27(14-17)21(29)15-26-9-2-5-20(26)28/h1,3-4,16-17H,2,5-15H2
• InChIKey: YBULKTMNROFCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• 别名: 1-(2-{3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.476347
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67662144
• LogD (pH = 7.4): 1.0325378
• Log P: 1.5177983
• 摩尔折射率: 107.5873 cm^3
• 极化性: 40.923424 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5