N-benzyl-N-methyl{[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]amino}sulfonamide

• ChemBase编号: 639081
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCO)N(Cc1ccccc1)C
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-19(11-14-5-3-2-4-6-14)24(22,23)18-17-13-20(9-10-21)12-16(17)15-7-8-15/h2-6,15-18,21H,7-13H2,1H3/t16-,17+/m1/s1
• InChIKey: SHJONWPTJIMXOJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl{[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]amino}sulfonamide
• IUPAC传统名: N-benzyl-N-methyl{[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]amino}sulfonamide
• 别名: N-benzyl-N'-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.337701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9039159
• LogD (pH = 7.4): -0.16361426
• Log P: 0.4281272
• 摩尔折射率: 94.7861 cm^3
• 极化性: 38.114372 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.97
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6