(2S,4R)-4-amino-N-ethyl-1-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 563237
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(=O)c2nc3c([nH]2)ccc(c3)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nc2c([nH]1)ccc(c2)C)N
• InChI: InChI=1S/C16H21N5O2/c1-3-18-15(22)13-7-10(17)8-21(13)16(23)14-19-11-5-4-9(2)6-12(11)20-14/h4-6,10,13H,3,7-8,17H2,1-2H3,(H,18,22)(H,19,20)/t10-,13+/m1/s1
• InChIKey: XIJSRVXAHCVUSK-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(5-methyl-1H-benzimidazol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.788047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8770475
• LogD (pH = 7.4): -1.6831087
• Log P: -0.5576701
• 摩尔折射率: 86.1725 cm^3
• 极化性: 34.149967 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.43
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3