N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 318892
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(noc2c1CCCC2)C(=O)N[C@@H]1[C@H](CN(S(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1noc2c1CCCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-10(2)12-8-19(24(3,21)22)9-13(12)17-16(20)15-11-6-4-5-7-14(11)23-18-15/h10,12-13H,4-9H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: ALGOSUFYMQOZMX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.604952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9139966
• LogD (pH = 7.4): 0.91399425
• Log P: 0.91399664
• 摩尔折射率: 90.6407 cm^3
• 极化性: 35.064095 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3