(3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamido]pyrrolidine-1-carboxamide

• ChemBase编号: 699238
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N[C@@H]1[C@H](CN(C(=O)N(C)C)C1)C1CC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-21(2)18(25)22-9-13(12-7-8-12)14(10-22)20-17(24)11-23-15-5-3-4-6-16(15)27-19(23)26/h3-6,12-14H,7-11H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: FZZNJXMTHALNPR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamido]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetamido]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-cyclopropyl-N,N-dimethyl-4-{[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]amino}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.773367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14514208
• LogD (pH = 7.4): 0.14514217
• Log P: 0.14514218
• 摩尔折射率: 97.2744 cm^3
• 极化性: 37.569927 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.77
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 4