(2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 739279
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC)Cc1c2c(non2)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1non2)NC(=O)CC)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-17(25)20-14-10-16(19(26)23(5-2)6-3)24(12-14)11-13-8-7-9-15-18(13)22-27-21-15/h7-9,14,16H,4-6,10-12H2,1-3H3,(H,20,25)/t14-,16+/m1/s1
• InChIKey: BTRNRHPQDKEUBE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-diethyl-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.485343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50917566
• LogD (pH = 7.4): 0.83981055
• Log P: 0.9792308
• 摩尔折射率: 102.2073 cm^3
• 极化性: 40.131023 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.52
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7