N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 610036
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S(=O)(=O)(c1ncn(c1)C)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C16H26N4O2S/c1-19-10-16(17-11-19)23(21,22)18-15-9-20(7-12-3-2-4-12)8-14(15)13-5-6-13/h10-15,18H,2-9H2,1H3/t14-,15+/m1/s1
• InChIKey: AWLICXUWZWINMI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.96354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6087557
• LogD (pH = 7.4): 0.07069738
• Log P: 0.8796291
• 摩尔折射率: 90.1701 cm^3
• 极化性: 35.654263 Å^3
• 极化表面积: 67.23 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: 1.07
• LOG S: -1.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5