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

• ChemBase编号: 709753
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H30N2O3S/c1-4-18-5-15(12-25-18)19(23)21-9-16(17(10-21)11-22)8-20-6-13(2)24-14(3)7-20/h5,12-14,16-17,22H,4,6-11H2,1-3H3/t13-,14+,16-,17-/m1/s1
• InChIKey: UOBLZYWZBZREJD-YALNPMBYSA-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-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethyl-3-thienyl)carbonyl]pyrrolidin-3-yl}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): -0.3979322
• LogD (pH = 7.4): 1.3153461
• Log P: 1.8110051
• 摩尔折射率: 101.3988 cm^3
• 极化性: 38.92782 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5