N-[(3S,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 464030
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-12(2)16-9-22(11-19(16)21-26(5,23)24)10-18-13(3)15-8-14(25-4)6-7-17(15)20-18/h6-8,12,16,19-21H,9-11H2,1-5H3/t16-,19+/m0/s1
• InChIKey: AVLVXCZJXBZAAV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.468425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60729766
• LogD (pH = 7.4): 1.1627493
• Log P: 1.9651706
• 摩尔折射率: 104.1963 cm^3
• 极化性: 42.48636 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.02
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5