1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 579228
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H31N5O3/c1-12-6-22(7-13(2)26-12)8-15-9-23(10-16(15)11-24)18(25)5-4-17-19-14(3)20-21-17/h12-13,15-16,24H,4-11H2,1-3H3,(H,19,20,21)/t12-,13+,15-,16-/m1/s1
• InChIKey: HJEKSSPMAIYMBS-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 9.150008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.79293
• LogD (pH = 7.4): -1.068222
• Log P: -0.7655193
• 摩尔折射率: 100.2764 cm^3
• 极化性: 38.27199 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.23
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6