1-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)-3-methylurea

• ChemBase编号: 417282
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)NC(=O)NC)N(C)C
• InChI: InChI=1S/C15H24N4O4S/c1-16-15(21)17-11-4-6-14(7-5-11)24(22,23)19-9-12(18(2)3)8-13(19)10-20/h4-7,12-13,20H,8-10H2,1-3H3,(H2,16,17,21)/t12-,13+/m1/s1
• InChIKey: UZXXIHHODPNWGD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)-3-methylurea
• IUPAC传统名: 1-{4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]phenyl}-3-methylurea
• 别名: N-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)-N'-methylurea

理论计算性质

JChem

• Acid pKa: 12.717501
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.604967
• LogD (pH = 7.4): -0.9273205
• Log P: -0.50901896
• 摩尔折射率: 92.9939 cm^3
• 极化性: 35.9908 Å^3
• 极化表面积: 101.98 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: 3
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 4