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

• ChemBase编号: 726512
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)cc(no1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)7-16-8-17(24-19-16)18(23)21-10-14(15(11-21)12-22)9-20-5-3-4-6-20/h8,13-15,22H,3-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ABMYMSQXPDOOAL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-isobutylisoxazol-5-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]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): -2.7416978
• LogD (pH = 7.4): -1.3052489
• Log P: 0.57932186
• 摩尔折射率: 94.0291 cm^3
• 极化性: 35.569958 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.63
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6