N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 554036
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C16H25N3O4S/c1-3-6-11-9-19(10-13(11)18-24(2,21)22)16(20)15-12-7-4-5-8-14(12)23-17-15/h11,13,18H,3-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: QUOCMCMHUKTQEE-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0715426
• LogD (pH = 7.4): 1.0712627
• Log P: 1.0715462
• 摩尔折射率: 90.6931 cm^3
• 极化性: 35.06405 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4