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

• ChemBase编号: 751794
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: C(=O)(CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H33N3O2/c1-3-13-27(14-4-2)15-8-17-30(27)25(31)19-24-26(32)28-16-18-29(24)20-22-11-7-10-21-9-5-6-12-23(21)22/h3-7,9-12,24H,1-2,8,13-20H2,(H,28,32)
• InChIKey: MERYTIHOADTUIS-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-(naphthalen-1-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(naphthalen-1-ylmethyl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(1-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.536856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1423614
• LogD (pH = 7.4): 3.4863775
• Log P: 3.6238284
• 摩尔折射率: 128.9665 cm^3
• 极化性: 51.18729 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -2.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8