1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 519961
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C(=O)CCCn1cncc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)CCCn1ccnc1)C
• InChI: InChI=1S/C16H29N5O3S/c1-13(2)14-10-21(11-15(14)18-25(23,24)19(3)4)16(22)6-5-8-20-9-7-17-12-20/h7,9,12-15,18H,5-6,8,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: RWEJUYPFPKPSQZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: N'-{(3S*,4R*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1430376
• LogD (pH = 7.4): -0.6790828
• Log P: -0.6101689
• 摩尔折射率: 96.7594 cm^3
• 极化性: 38.448948 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.14
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6