1-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 658609
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C15H26N4O4S/c1-9(2)12-7-19(8-13(12)16-15(20)18(5)6)24(21,22)14-10(3)17-23-11(14)4/h9,12-13H,7-8H2,1-6H3,(H,16,20)/t12-,13+/m0/s1
• InChIKey: RFMRXFPUQQENKY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.286389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016885895
• LogD (pH = 7.4): 0.016888108
• Log P: 0.016888186
• 摩尔折射率: 91.1888 cm^3
• 极化性: 35.278374 Å^3
• 极化表面积: 95.75 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: 1.4
• LOG S: -3.01
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3