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

• ChemBase编号: 681303
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CC1=Cc2c(OC1)c(OC)ccc2)C(C)C)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)16-10-21(11-17(16)20-26(4,22)23)9-14-8-15-6-5-7-18(24-3)19(15)25-12-14/h5-8,13,16-17,20H,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RZYRKWVZFQXBOK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.458506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82263124
• LogD (pH = 7.4): 0.882834
• Log P: 1.3663977
• 摩尔折射率: 102.7683 cm^3
• 极化性: 40.84162 Å^3
• 极化表面积: 67.87 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: 2.96
• LOG S: -3.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5