(2S,4R)-4-(2H-1,3-benzodioxole-5-amido)-1-(1H-imidazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 407888
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cc3c(OCO3)cc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O4/c1-19-18(25)13-7-12(8-23(13)9-16-20-4-5-21-16)22-17(24)11-2-3-14-15(6-11)27-10-26-14/h2-6,12-13H,7-10H2,1H3,(H,19,25)(H,20,21)(H,22,24)/t12-,13+/m1/s1
• InChIKey: DPSXQTWGXXMBGL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2H-1,3-benzodioxole-5-amido)-1-(1H-imidazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2H-1,3-benzodioxole-5-amido)-1-(1H-imidazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1-(1H-imidazol-2-ylmethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.611755
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2329448
• LogD (pH = 7.4): -0.6028421
• Log P: -0.5765154
• 摩尔折射率: 95.8289 cm^3
• 极化性: 37.005585 Å^3
• 极化表面积: 108.58 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: 6
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.24
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 5