1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 748123
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: N1(C(=O)CSc2oc(nn2)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CSc1nnc(o1)C)C
• InChI: InChI=1S/C14H24N4O3S/c1-4-17(3)5-11-6-18(7-12(11)8-19)13(20)9-22-14-16-15-10(2)21-14/h11-12,19H,4-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: DAOUXCJYGZNACD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.417117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7714057
• LogD (pH = 7.4): -3.470199
• Log P: -1.3916699
• 摩尔折射率: 88.1237 cm^3
• 极化性: 33.238914 Å^3

Provided by Chembridge

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.14