N-[(3S,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 318486
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H27N3O2S/c1-4-7-15-11-21(13-17(15)19-24(3,22)23)12-16-10-14-8-5-6-9-18(14)20(16)2/h5-6,8-10,15,17,19H,4,7,11-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: MACVIQOAVBMULZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.593843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49809235
• LogD (pH = 7.4): 1.2664744
• Log P: 1.9906461
• 摩尔折射率: 97.641 cm^3
• 极化性: 39.97346 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.98
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5