1-[(3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 580611
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)cc1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O3S/c1-13(2)16-11-21(12-17(16)19-18(22)20(3)4)10-14-6-8-15(9-7-14)25(5,23)24/h6-9,13,16-17H,10-12H2,1-5H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: BURYCOQKEQEXKL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[4-(methylsulfonyl)benzyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.662117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.117370665
• LogD (pH = 7.4): 1.0101721
• Log P: 1.0497338
• 摩尔折射率: 100.6006 cm^3
• 极化性: 39.708015 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5