[(3S,5R)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 540016
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)noc(c1)C1CC1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C18H27N3O3/c22-12-14-7-13(9-20-5-1-2-6-20)10-21(11-14)18(23)16-8-17(24-19-16)15-3-4-15/h8,13-15,22H,1-7,9-12H2/t13-,14+/m1/s1
• InChIKey: WCTBAPMVDVBYAW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.815727
• LogD (pH = 7.4): -1.4751514
• Log P: 0.54957664
• 摩尔折射率: 92.3557 cm^3
• 极化性: 34.853 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.43
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5