methyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 436382
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H29N3O5/c1-33-23(31)15-20-24(32)26-12-13-28(20)22(30)9-11-25(10-8-21(29)27-25)16-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,20H,8-13,15-16H2,1H3,(H,26,32)(H,27,29)
• InChIKey: QQLCDGZULUGJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.678421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8466423
• LogD (pH = 7.4): 0.8466423
• Log P: 0.84664255
• 摩尔折射率: 120.923 cm^3
• 极化性: 48.389347 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -1.59
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7