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

• ChemBase编号: 554192
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H30FN3O3/c30-24-9-3-5-21(17-24)19-32-15-16-33(20-28(32)36)27(35)12-14-29(13-11-26(34)31-29)18-23-8-4-7-22-6-1-2-10-25(22)23/h1-10,17H,11-16,18-20H2,(H,31,34)
• InChIKey: AJRMPYOCQBTJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8646472
• LogD (pH = 7.4): 2.8646472
• Log P: 2.8646472
• 摩尔折射率: 135.3503 cm^3
• 极化性: 53.175213 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -3.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7