N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 697912
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(CC(=O)N2CCNCC2)C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC(=O)N1CCNCC1
• InChI: InChI=1S/C19H28N4O3/c1-14(24)21-18-12-22(13-19(25)23-9-7-20-8-10-23)11-17(18)15-3-5-16(26-2)6-4-15/h3-6,17-18,20H,7-13H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: DGWAOFZOZFHKBX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.602641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.60515
• LogD (pH = 7.4): -1.5139544
• Log P: -0.80184513
• 摩尔折射率: 99.3785 cm^3
• 极化性: 38.9628 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5