(2S,4S)-N-ethyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 638983
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(OCC=C)cccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccccc1OCC=C
• InChI: InChI=1S/C25H40N4O2/c1-4-13-28-14-11-22(12-15-28)29-19-21(17-23(29)25(30)26-6-3)27-18-20-9-7-8-10-24(20)31-16-5-2/h5,7-10,21-23,27H,2,4,6,11-19H2,1,3H3,(H,26,30)/t21-,23-/m0/s1
• InChIKey: MRRSOJYBZYXYJJ-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[2-(allyloxy)benzyl]amino}-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.46111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8677654
• LogD (pH = 7.4): -1.0097791
• Log P: 2.441637
• 摩尔折射率: 127.5387 cm^3
• 极化性: 50.09543 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -1.9
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8