(2S,4R)-4-amino-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 435889
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H25N5O2S/c1-10(2)20-17(25)15-7-12(19)8-23(15)16(24)9-26-18-21-13-5-4-11(3)6-14(13)22-18/h4-6,10,12,15H,7-9,19H2,1-3H3,(H,20,25)(H,21,22)/t12-,15+/m1/s1
• InChIKey: VFSNBBJQHUQPLP-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.676413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0673442
• LogD (pH = 7.4): -0.8150797
• Log P: 0.7921476
• 摩尔折射率: 102.3223 cm^3
• 极化性: 41.103058 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5