(2S,4S)-4-amino-N-ethyl-1-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 661232
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN1CCN(CC1)c1cccc(c1)C)N
• InChI: InChI=1S/C20H31N5O2/c1-3-22-20(27)18-12-16(21)13-25(18)19(26)14-23-7-9-24(10-8-23)17-6-4-5-15(2)11-17/h4-6,11,16,18H,3,7-10,12-14,21H2,1-2H3,(H,22,27)/t16-,18-/m0/s1
• InChIKey: OECBAXMEXQTPJD-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.548844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5766249
• LogD (pH = 7.4): -1.5920186
• Log P: 0.17492253
• 摩尔折射率: 107.0919 cm^3
• 极化性: 41.187782 Å^3
• 极化表面积: 81.91 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5