N-[(3R,4S)-4-cyclopropyl-1-[2-(4-methylphenoxy)acetyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 831269
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)COc2ccc(cc2)C)C1)C1CC1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-12-3-7-14(8-4-12)23-11-17(20)19-9-15(13-5-6-13)16(10-19)18-24(2,21)22/h3-4,7-8,13,15-16,18H,5-6,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: LNKJPSYCRUZXJU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(4-methylphenoxy)acetyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(4-methylphenoxy)acetyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-methylphenoxy)acetyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.397654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6596728
• LogD (pH = 7.4): 0.659291
• Log P: 0.6596777
• 摩尔折射率: 90.5876 cm^3
• 极化性: 36.286842 Å^3
• 极化表面积: 75.71 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: 1.33
• LOG S: -2.91
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5