(2S,4S)-N-ethyl-1-methyl-4-[4-(4-methylpiperazin-1-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 618401
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(N3CCN(CC3)C)cc2)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O2/c1-4-21-20(27)18-13-16(14-24(18)3)22-19(26)15-5-7-17(8-6-15)25-11-9-23(2)10-12-25/h5-8,16,18H,4,9-14H2,1-3H3,(H,21,27)(H,22,26)/t16-,18-/m0/s1
• InChIKey: NPYQHEGQMRSOTA-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-methyl-4-[4-(4-methylpiperazin-1-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-methyl-4-[4-(4-methylpiperazin-1-yl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-methyl-4-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.236148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.089067
• LogD (pH = 7.4): -0.1772545
• Log P: 0.43305302
• 摩尔折射率: 108.3949 cm^3
• 极化性: 41.04512 Å^3
• 极化表面积: 67.92 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: -0.15
• LOG S: -3.1
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5