1-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 701739
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O2/c25-20-6-3-10-23(20)11-9-21(26)24-14-12-22(13-15-24)19-8-7-17-4-1-2-5-18(17)16-19/h1-2,4-5,19H,3,6-16H2
• InChIKey: SXNWYTCUISINQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 1-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88344026
• LogD (pH = 7.4): 0.8497708
• Log P: 1.4039505
• 摩尔折射率: 102.5527 cm^3
• 极化性: 39.552692 Å^3
• 极化表面积: 43.86 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: 1.88
• LOG S: -3.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4