(2S,4R)-4-[(4-ethylcyclohexyl)amino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 475260
• 分子式: C22H42N4O
• 平均质量: 378.59508
• 单一同位素质量: 378.33586198
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCC(CC1)CC)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC1CCC(CC1)CC
• InChI: InChI=1S/C22H42N4O/c1-4-12-25-13-10-20(11-14-25)26-16-19(15-21(26)22(27)23-3)24-18-8-6-17(5-2)7-9-18/h17-21,24H,4-16H2,1-3H3,(H,23,27)/t17?,18?,19-,21+/m1/s1
• InChIKey: MUDXULPCSQHYKV-BRAJZSMUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-ethylcyclohexyl)amino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-ethylcyclohexyl)amino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-ethylcyclohexyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.883342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3143873
• LogD (pH = 7.4): -2.5483167
• Log P: 2.3176358
• 摩尔折射率: 112.7154 cm^3
• 极化性: 44.862057 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -1.74
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4