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

• ChemBase编号: 549332
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)Cc2cnccc2)C1)C1CC1)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O3S/c1-22(20,21)17-14-10-18(9-13(14)12-4-5-12)15(19)7-11-3-2-6-16-8-11/h2-3,6,8,12-14,17H,4-5,7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: JSMQSVVEXVNMOF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83501875
• LogD (pH = 7.4): -0.7555129
• Log P: -0.7539799
• 摩尔折射率: 82.1493 cm^3
• 极化性: 32.95006 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.35
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4