(2S,4S)-4-amino-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 455137
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)[C@H](c2cc3c(cc(cc3)OC)cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C)N
• InChI: InChI=1S/C20H25N3O3/c1-12(20(25)23-11-16(21)10-18(23)19(24)22-2)13-4-5-15-9-17(26-3)7-6-14(15)8-13/h4-9,12,16,18H,10-11,21H2,1-3H3,(H,22,24)/t12-,16-,18-/m0/s1
• InChIKey: LFQWDSFZHBUVLB-IWEFOYFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(2S)-2-(6-methoxy-2-naphthyl)propanoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.622866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0556238
• LogD (pH = 7.4): -0.8538259
• Log P: 0.8840865
• 摩尔折射率: 99.5343 cm^3
• 极化性: 40.133472 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4