N-[(3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 667169
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(OC)cccc2cc1)C(C)C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-13(2)16-11-22(12-17(16)21-26(4,23)24)10-15-9-8-14-6-5-7-18(25-3)19(14)20-15/h5-9,13,16-17,21H,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: LWTWFCZCGWYZNH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(8-methoxy-2-quinolinyl)methyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008345271
• LogD (pH = 7.4): 1.4668217
• Log P: 1.6721127
• 摩尔折射率: 101.5902 cm^3
• 极化性: 42.14036 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5