3-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 542419
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cc(O)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C19H30N2O3/c1-14-7-20(8-15(2)24-14)10-17-11-21(12-18(17)13-22)9-16-4-3-5-19(23)6-16/h3-6,14-15,17-18,22-23H,7-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: IOZYKEVZJRBXBV-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 3-{[(3S*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.606369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0807579
• LogD (pH = 7.4): -0.41623402
• Log P: 0.811076
• 摩尔折射率: 96.3645 cm^3
• 极化性: 37.775833 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -0.53
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5