3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 633953
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CCc2c(onc2C)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCc1c(C)onc1C
• InChI: InChI=1S/C18H29N3O3/c1-13-17(14(2)24-19-13)5-6-18(23)21-10-15(16(11-21)12-22)9-20-7-3-4-8-20/h15-16,22H,3-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: DQYCECPARIFBBF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.517399
• LogD (pH = 7.4): -2.1859562
• Log P: -0.14850748
• 摩尔折射率: 94.1772 cm^3
• 极化性: 35.69528 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: 0.39
• LOG S: -1.98
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6