N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 521617
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C1CC1)c1nnccc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1cccnn1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)8-6-15(20)17-13-10-19(9-12(13)11-4-5-11)14-3-2-7-16-18-14/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: ZSJNFAUOISXWEZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-pyridazinyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.884308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0293225
• LogD (pH = 7.4): -1.0150707
• Log P: -1.0148859
• 摩尔折射率: 88.8208 cm^3
• 极化性: 33.93766 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.45
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6