3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 854857
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C(=O)(CC1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H35N3O4/c1-5-11-25(12-6-2)13-8-15-28(25)22(29)17-20-24(30)26-14-16-27(20)18-19-9-7-10-21(31-3)23(19)32-4/h5-7,9-10,20H,1-2,8,11-18H2,3-4H3,(H,26,30)
• InChIKey: DIYPYPPEYMSWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2,3-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.156415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9291438
• LogD (pH = 7.4): 2.3111267
• Log P: 2.319009
• 摩尔折射率: 125.4427 cm^3
• 极化性: 48.672756 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8