N-[(3S,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 414786
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N3O3S/c1-3-6-15-12-22(13-18(15)21-26(2,24)25)19(23)10-9-14-11-20-17-8-5-4-7-16(14)17/h4-5,7-8,11,15,18,20-21H,3,6,9-10,12-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: BRIGOLNUIJYQDT-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[3-(1H-indol-3-yl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.628295
• LogD (pH = 7.4): 1.6280173
• Log P: 1.6282986
• 摩尔折射率: 101.8483 cm^3
• 极化性: 41.57144 Å^3
• 极化表面积: 82.27 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6