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

• ChemBase编号: 738365
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCC2CC2)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)CCC1CC1
• InChI: InChI=1S/C18H32N2O3/c1-13-7-19(8-14(2)23-13)9-16-10-20(11-17(16)12-21)18(22)6-5-15-3-4-15/h13-17,21H,3-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: PMYKYALBRKHCRQ-YALNPMBYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: ((3R*,4R*)-1-(3-cyclopropylpropanoyl)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.754214
• LogD (pH = 7.4): -0.029222773
• Log P: 0.49892566
• 摩尔折射率: 90.6175 cm^3
• 极化性: 35.74861 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6