N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 766014
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H25N3O2S/c1-3-12-4-7-14(17-8-12)9-19-10-15(13-5-6-13)16(11-19)18-22(2,20)21/h4,7-8,13,15-16,18H,3,5-6,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: RVLYHVUHWOJGHK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.44826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48412013
• LogD (pH = 7.4): 0.8230942
• Log P: 0.948721
• 摩尔折射率: 86.8888 cm^3
• 极化性: 34.98962 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.1
• LOG S: -0.19
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5