(2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 649377
• 分子式: C24H37ClN4O
• 平均质量: 433.02978
• 单一同位素质量: 432.2655895
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC/C(=C/c1ccccc1)/Cl)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C24H37ClN4O/c1-3-12-28-13-10-22(11-14-28)29-18-21(16-23(29)24(30)26-4-2)27-17-20(25)15-19-8-6-5-7-9-19/h5-9,15,21-23,27H,3-4,10-14,16-18H2,1-2H3,(H,26,30)/b20-15-/t21-,23-/m0/s1
• InChIKey: GCOPMZCZXGDEHG-KFSNBYIWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.078824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.893439
• LogD (pH = 7.4): 0.050341427
• Log P: 2.7147372
• 摩尔折射率: 126.9476 cm^3
• 极化性: 49.47052 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.93
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6