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

• ChemBase编号: 494037
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc2c(c1)nc([nH]2)C)N)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(5-2)19(26)17-10-14(20)11-24(17)18(25)9-13-6-7-15-16(8-13)22-12(3)21-15/h6-8,14,17H,4-5,9-11,20H2,1-3H3,(H,21,22)/t14-,17+/m1/s1
• InChIKey: BBSBZCKXSCOGNS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.15
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.840296
• LogD (pH = 7.4): -1.9122839
• Log P: -0.14409038
• 摩尔折射率: 99.7915 cm^3
• 极化性: 39.872707 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.677258
• 质子受体: 4