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

• ChemBase编号: 740754
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H27N3O3S/c1-12(2)16-10-22(11-18(16)21-26(4,24)25)19(23)9-15-13(3)20-17-8-6-5-7-14(15)17/h5-8,12,16,18,20-21H,9-11H2,1-4H3/t16-,18+/m0/s1
• InChIKey: GXWCKUQERYBZEZ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4024315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2257369
• LogD (pH = 7.4): 1.2253593
• Log P: 1.2257417
• 摩尔折射率: 102.3446 cm^3
• 极化性: 41.491436 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4