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

• ChemBase编号: 829031
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)c2n(ccc2)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)c1cccn1C(C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)23-7-5-6-19(23)20(25)22-11-17(18(12-22)13-24)10-21-8-15(3)26-16(4)9-21/h5-7,14-18,24H,8-13H2,1-4H3/t15-,16+,17-,18-/m1/s1
• InChIKey: QLJSDTSHVULFDJ-XMTFNYHQSA-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-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-isopropylpyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3413255
• LogD (pH = 7.4): 0.38980088
• Log P: 0.937078
• 摩尔折射率: 103.4131 cm^3
• 极化性: 39.80246 Å^3
• 极化表面积: 57.94 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: -0.51
• LOG S: -2.72
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5