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

• ChemBase编号: 752638
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H31N3O4/c1-14-8-24(9-15(2)29-14)10-17-11-25(12-18(17)13-26)22(27)21-7-16-6-19(28-3)4-5-20(16)23-21/h4-7,14-15,17-18,23,26H,8-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: GTJJHGPBERYIGW-CYGHRXIMSA-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-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.65579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4765213
• LogD (pH = 7.4): 0.25444862
• Log P: 0.80122554
• 摩尔折射率: 112.1399 cm^3
• 极化性: 44.365128 Å^3
• 极化表面积: 78.03 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.98
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 5