(2S,4S)-N-methyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 777590
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cnccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-24-23(28)22-12-20(26-14-17-6-5-11-25-13-17)16-27(22)15-19-9-4-8-18-7-2-3-10-21(18)19/h2-11,13,20,22,26H,12,14-16H2,1H3,(H,24,28)/t20-,22-/m0/s1
• InChIKey: WBIGGVOTOUMFSS-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-methyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-methyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-methyl-1-(1-naphthylmethyl)-4-[(3-pyridinylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.623179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1469848
• LogD (pH = 7.4): 0.6260433
• Log P: 2.1013916
• 摩尔折射率: 111.3464 cm^3
• 极化性: 44.853573 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.34
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6