[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 411009
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)c2sc(cc2)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)c1ccc(s1)C
• InChI: InChI=1S/C18H28N2O3S/c1-12-6-19(7-13(2)23-12)8-15-9-20(10-16(15)11-21)18(22)17-5-4-14(3)24-17/h4-5,12-13,15-16,21H,6-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: RPPPIRJGRYVWOV-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[(5-methyl-2-thienyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68963027
• LogD (pH = 7.4): 1.0178125
• Log P: 1.4988759
• 摩尔折射率: 96.6589 cm^3
• 极化性: 37.097725 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: 0.76
• LOG S: -2.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4