N-[(3S,4R)-1-[1-(4-methylphenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 504099
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C1CCN(c2ccc(cc2)C)CC1)C(C)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C20H33N3O2S/c1-15(2)19-13-23(14-20(19)21-26(4,24)25)18-9-11-22(12-10-18)17-7-5-16(3)6-8-17/h5-8,15,18-21H,9-14H2,1-4H3/t19-,20+/m0/s1
• InChIKey: OFUFYTMEHCZTKK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.563977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9193051
• LogD (pH = 7.4): 0.7008384
• Log P: 2.0785017
• 摩尔折射率: 108.1061 cm^3
• 极化性: 42.5497 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.12
• LOG S: -3.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4