1-cyclopentyl-4-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazin-2-one

• ChemBase编号: 376517
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(C(=O)C1)C1CCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H33N3O3/c31-24-11-13-27(28-24,18-20-9-10-21-5-1-2-6-22(21)17-20)14-12-25(32)29-15-16-30(26(33)19-29)23-7-3-4-8-23/h1-2,5-6,9-10,17,23H,3-4,7-8,11-16,18-19H2,(H,28,31)
• InChIKey: VLWANYRKHJCREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3521738
• LogD (pH = 7.4): 2.352174
• Log P: 2.352174
• 摩尔折射率: 126.9345 cm^3
• 极化性: 50.576004 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6