1-(2,3-dihydro-1H-indol-1-yl)-2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 820566
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(CC(=O)N2c3c(CC2)cccc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)CC(=O)N1CCc2c1cccc2)C
• InChI: InChI=1S/C19H30N4O3S/c1-14(2)16-11-22(12-17(16)20-27(25,26)21(3)4)13-19(24)23-10-9-15-7-5-6-8-18(15)23/h5-8,14,16-17,20H,9-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RYVWLMJXRYYKDP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]ethanone
• 别名: N'-{(3S*,4R*)-1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.701681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63325495
• LogD (pH = 7.4): 0.5784037
• Log P: 0.6737218
• 摩尔折射率: 106.4708 cm^3
• 极化性: 42.378017 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4