[(3R,5R)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 677098
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C15H25N3O4S/c1-12-15(7-16-22-12)23(20,21)18-9-13(6-14(10-18)11-19)8-17-4-2-3-5-17/h7,13-14,19H,2-6,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: XCHVDNNZHCKZTQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-methyl-1,2-oxazol-4-ylsulfonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-methyl-4-isoxazolyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.428449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6035528
• LogD (pH = 7.4): -1.9347827
• Log P: -0.50465256
• 摩尔折射率: 88.6138 cm^3
• 极化性: 34.393127 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -0.6
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4