N-[(3S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 514959
• 分子式: C14H24N2O2S2
• 平均质量: 316.48256
• 单一同位素质量: 316.12792002
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1sc(cc1)C)C(C)C)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H24N2O2S2/c1-10(2)13-8-16(7-12-6-5-11(3)19-12)9-14(13)15-20(4,17)18/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: KIYLOZPWTVDHOV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.49107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73367
• LogD (pH = 7.4): 1.0131342
• Log P: 2.1493995
• 摩尔折射率: 83.6741 cm^3
• 极化性: 33.437775 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4