N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 720293
• 分子式: C16H28N2O4S
• 平均质量: 344.46952
• 单一同位素质量: 344.17697839
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N2O4S/c1-22-11-16(5-6-16)15(19)17-14-10-18(7-8-23(2,20)21)9-13(14)12-3-4-12/h12-14H,3-11H2,1-2H3,(H,17,19)/t13-,14+/m1/s1
• InChIKey: RGRBZMWEJNGZBN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2223215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.02002
• LogD (pH = 7.4): -0.809241
• Log P: -0.71472204
• 摩尔折射率: 88.2056 cm^3
• 极化性: 35.663715 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8