4-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 651821
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(CC2)(CN(C)C)O)cc1)N
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H21N3O4S/c1-16(2)9-14(19)7-8-17(10-14)13(18)11-3-5-12(6-4-11)22(15,20)21/h3-6,19H,7-10H2,1-2H3,(H2,15,20,21)
• InChIKey: QVLRRWIMMCSKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}benzenesulfonamide
• 别名: 4-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.989202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.117138
• LogD (pH = 7.4): -2.5192547
• Log P: -1.2585158
• 摩尔折射率: 83.8553 cm^3
• 极化性: 32.80883 Å^3
• 极化表面积: 103.94 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: 2
• Log P: -2.05
• LOG S: -1.15
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4