(3R,4R)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 588548
• 分子式: C14H28N2O4S
• 平均质量: 320.44812
• 单一同位素质量: 320.17697839
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C(C)C)O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H28N2O4S/c1-11(2)14(17)10-16(9-12(14)3)21(18,19)15-7-5-13(20-4)6-8-15/h11-13,17H,5-10H2,1-4H3/t12-,14-/m1/s1
• InChIKey: AMOKLJUGTHXZDV-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-1-(4-methoxypiperidin-1-ylsulfonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.916677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22991906
• LogD (pH = 7.4): -0.22991839
• Log P: -0.22991826
• 摩尔折射率: 81.813 cm^3
• 极化性: 33.25658 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2