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

• ChemBase编号: 818504
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C(=O)C=C(C)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)C=C(C)C
• InChI: InChI=1S/C17H30N2O3/c1-12(2)5-17(21)19-9-15(16(10-19)11-20)8-18-6-13(3)22-14(4)7-18/h5,13-16,20H,6-11H2,1-4H3/t13-,14+,15-,16-/m1/s1
• InChIKey: PWEZUALSQOFFDD-QKPAOTATSA-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-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8094112
• LogD (pH = 7.4): -0.0775227
• Log P: 0.47224855
• 摩尔折射率: 88.6454 cm^3
• 极化性: 34.39081 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4