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

• ChemBase编号: 316843
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)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)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-15-9-24(10-16(2)28-15)11-19-12-25(13-20(19)14-26)22(27)21-7-17-5-3-4-6-18(17)8-23-21/h3-8,15-16,19-20,26H,9-14H2,1-2H3/t15-,16+,19-,20-/m1/s1
• InChIKey: WUGSVHIUIZKBSD-WOUAJJJCSA-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-(isoquinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(isoquinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(isoquinolin-3-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0884393
• LogD (pH = 7.4): 0.6183464
• Log P: 1.0977883
• 摩尔折射率: 108.634 cm^3
• 极化性: 43.25654 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.59
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4