N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

• ChemBase编号: 630568
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)NCC1(CCNC1)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C15H23N3O4S/c1-16-23(21,22)13-5-2-12(3-6-13)4-7-14(19)18-11-15(20)8-9-17-10-15/h2-3,5-6,16-17,20H,4,7-11H2,1H3,(H,18,19)
• InChIKey: YZVYSLSZUOMKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-{4-[(methylamino)sulfonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.98871
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.1126037
• LogD (pH = 7.4): -3.6697788
• Log P: -1.5847055
• 摩尔折射率: 87.213 cm^3
• 极化性: 34.84765 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 4
• Log P: -1.18
• LOG S: -1.99
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6