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

• ChemBase编号: 851715
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)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)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H29N3O3/c1-15-9-24(10-16(2)28-15)11-18-12-25(13-19(18)14-26)22(27)21-5-3-4-17-8-23-7-6-20(17)21/h3-8,15-16,18-19,26H,9-14H2,1-2H3/t15-,16+,18-,19-/m1/s1
• InChIKey: LUGWEQMPADTCCU-UKBAYJJMSA-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-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(isoquinoline-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(isoquinolin-5-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.528047
• LogD (pH = 7.4): 0.20430747
• Log P: 0.711938
• 摩尔折射率: 109.006 cm^3
• 极化性: 43.252163 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: -0.28
• LOG S: -3.07
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4