1-{4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl}-2-phenoxyethan-1-one

• ChemBase编号: 686748
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C18H26N4O3/c1-20-12-14(19)11-16(20)18(24)22-9-7-21(8-10-22)17(23)13-25-15-5-3-2-4-6-15/h2-6,14,16H,7-13,19H2,1H3/t14-,16-/m0/s1
• InChIKey: COGUMDOEBQAVEX-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl}-2-phenoxyethanone
• 别名: (3S,5S)-1-methyl-5-{[4-(phenoxyacetyl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.562794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.008252
• LogD (pH = 7.4): -2.6882114
• Log P: -0.7373459
• 摩尔折射率: 94.2334 cm^3
• 极化性: 37.12745 Å^3
• 极化表面积: 79.11 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.66
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4