(2S,4S)-4-amino-1-methyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}pyrrolidine-2-carboxamide

• ChemBase编号: 421521
• 分子式: C16H31N5O2
• 平均质量: 325.44964
• 单一同位素质量: 325.24777526
• SMILES: N1([C@H](C(=O)NCCC(=O)N2CCN(CC2)C(C)C)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCC(=O)N1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C16H31N5O2/c1-12(2)20-6-8-21(9-7-20)15(22)4-5-18-16(23)14-10-13(17)11-19(14)3/h12-14H,4-11,17H2,1-3H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: CVHANXZJJCLBEE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.75806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.914444
• LogD (pH = 7.4): -3.9445872
• Log P: -1.5760313
• 摩尔折射率: 90.6704 cm^3
• 极化性: 35.745026 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: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.8
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5