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

• ChemBase编号: 370356
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c2ccn(c2ccc1)CC)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-7-16-13-21(14-18(16)20-25(3,23)24)12-15-8-6-9-19-17(15)10-11-22(19)5-2/h6,8-11,16,18,20H,4-5,7,12-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: RUKLQLBZLJUVKM-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.626283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5649426
• LogD (pH = 7.4): 1.151166
• Log P: 2.427453
• 摩尔折射率: 102.5121 cm^3
• 极化性: 41.816944 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 3.15
• LOG S: -3.53
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6