N-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 581661
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S(=O)(=O)(N(CCC(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O)C)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H26N2O4S/c1-11-9-16(10-14(11,18)12-5-4-6-12)13(17)7-8-15(2)21(3,19)20/h11-12,18H,4-10H2,1-3H3/t11-,14+/m1/s1
• InChIKey: HRYKYPKKESIWBW-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.934472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8461539
• LogD (pH = 7.4): -0.8461539
• Log P: -0.84615374
• 摩尔折射率: 79.9678 cm^3
• 极化性: 32.27236 Å^3
• 极化表面积: 77.92 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: 0.48
• LOG S: -1.93
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4