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

• ChemBase编号: 556274
• 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]([C@H](C2)CO)CN2CCCCC2)cc(no1)C1CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C18H27N3O3/c22-12-15-11-21(10-14(15)9-20-6-2-1-3-7-20)18(23)17-8-16(19-24-17)13-4-5-13/h8,13-15,22H,1-7,9-12H2/t14-,15-/m1/s1
• InChIKey: NHEQUIIKAVQQKG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.903334
• LogD (pH = 7.4): -1.3936381
• Log P: 0.37156317
• 摩尔折射率: 92.2528 cm^3
• 极化性: 34.85073 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: -0.63
• LOG S: -2.4
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5