N-[(3R,4S)-1-(oxane-4-carbonyl)-4-phenylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 677864
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@@H](NS(=O)(=O)C)C1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NS(=O)(=O)C)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C17H24N2O4S/c1-24(21,22)18-16-12-19(17(20)14-7-9-23-10-8-14)11-15(16)13-5-3-2-4-6-13/h2-6,14-16,18H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: UOISJXWIDAUVNR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxane-4-carbonyl)-4-phenylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(oxane-4-carbonyl)-4-phenylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.22336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08370705
• LogD (pH = 7.4): -0.0842768
• Log P: -0.0836994
• 摩尔折射率: 91.0826 cm^3
• 极化性: 36.37568 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3