N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

• ChemBase编号: 352770
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c(nccc2)OC)C1)C1CC1)C
• Canonical SMILES: COc1ncccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N3O4S/c1-22-15-11(4-3-7-16-15)14(19)17-13-9-18(23(2,20)21)8-12(13)10-5-6-10/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: ZXOZQGCQFIDMSY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.196527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29742455
• LogD (pH = 7.4): -0.29736048
• Log P: -0.29735902
• 摩尔折射率: 84.8746 cm^3
• 极化性: 33.46835 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.59
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4