N-[(3R,4S)-4-cyclopropyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 487817
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCc1ncccc1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCc1ccccn1
• InChI: InChI=1S/C15H23N3O2S/c1-21(19,20)17-15-11-18(10-14(15)12-5-6-12)9-7-13-4-2-3-8-16-13/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: HDTZMEPOQSZYOP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.466895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3354337
• LogD (pH = 7.4): -0.5605387
• Log P: 0.22774367
• 摩尔折射率: 81.946 cm^3
• 极化性: 33.154495 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: 0.57
• LOG S: 0.36
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5