(3R,4R)-3-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 460393
• 分子式: C15H28N2O4S
• 平均质量: 332.45882
• 单一同位素质量: 332.17697839
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CC1)O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H28N2O4S/c1-12-9-17(11-15(12,18)14-3-4-14)22(19,20)16-7-5-13(6-8-16)10-21-2/h12-14,18H,3-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: HVZSGRXKTMVAMT-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-{[4-(methoxymethyl)-1-piperidinyl]sulfonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.899191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23304422
• LogD (pH = 7.4): -0.23304355
• Log P: -0.2330434
• 摩尔折射率: 84.8288 cm^3
• 极化性: 34.372673 Å^3
• 极化表面积: 70.08 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: -0.94
• LOG S: -2.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3