[(3R,4R)-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 574103
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)c2c(onc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cnoc1C
• InChI: InChI=1S/C15H23N3O3/c1-11-14(6-16-21-11)15(20)18-8-12(13(9-18)10-19)7-17-4-2-3-5-17/h6,12-13,19H,2-5,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: SFHXGNARPJTUGK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methylisoxazol-4-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0417747
• LogD (pH = 7.4): -2.6366751
• Log P: -0.7046117
• 摩尔折射率: 80.9333 cm^3
• 极化性: 30.069082 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.29
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4