(2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-4-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 345032
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccncc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccncc1
• InChI: InChI=1S/C24H28N4O/c1-2-26-24(29)23-14-21(27-15-18-10-12-25-13-11-18)17-28(23)16-20-8-5-7-19-6-3-4-9-22(19)20/h3-13,21,23,27H,2,14-17H2,1H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: LCOKIEDPSWUXBB-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-4-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-4-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1-naphthylmethyl)-4-[(4-pyridinylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.586451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8606031
• LogD (pH = 7.4): 0.88943404
• Log P: 2.4581995
• 摩尔折射率: 116.095 cm^3
• 极化性: 46.69998 Å^3
• 极化表面积: 57.26 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: 2.94
• LOG S: -2.89
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6