1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 670066
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)c1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H25N5O3/c1-22(2)9-14-10-23(11-15(14)12-24)17(25)4-3-16-20-18(21-26-16)13-5-7-19-8-6-13/h5-8,14-15,24H,3-4,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SZRNUFNLUWRXJB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.670447
• LogD (pH = 7.4): -2.1082537
• Log P: -0.29512468
• 摩尔折射率: 108.7487 cm^3
• 极化性: 37.72651 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.96
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7