(2S,4S)-N-ethyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 522535
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(ccc1)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1cccc(c1)C
• InChI: InChI=1S/C23H38N4O/c1-4-11-26-12-9-21(10-13-26)27-17-20(15-22(27)23(28)24-5-2)25-16-19-8-6-7-18(3)14-19/h6-8,14,20-22,25H,4-5,9-13,15-17H2,1-3H3,(H,24,28)/t20-,22-/m0/s1
• InChIKey: UEPKEHOEXNSEBG-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-methylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.688865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1566076
• LogD (pH = 7.4): -1.6559557
• Log P: 2.38148
• 摩尔折射率: 116.954 cm^3
• 极化性: 45.90993 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.26
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5