1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 694126
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C(=O)CN(Cc2ncccc2)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)CN(Cc1ccccn1)C
• InChI: InChI=1S/C21H34N4O3/c1-16-8-24(9-17(2)28-16)10-18-11-25(12-19(18)15-26)21(27)14-23(3)13-20-6-4-5-7-22-20/h4-7,16-19,26H,8-15H2,1-3H3/t16-,17+,18-,19-/m1/s1
• InChIKey: AQICXKSOBMUFPN-FCGDIQPGSA-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]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2358825
• LogD (pH = 7.4): -0.97609323
• Log P: -0.43426967
• 摩尔折射率: 109.4047 cm^3
• 极化性: 43.011227 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.94
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7