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

• ChemBase编号: 838404
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc3c(cc2)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)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H30N2O3/c1-16-10-24(11-17(2)28-16)12-21-13-25(14-22(21)15-26)23(27)20-8-7-18-5-3-4-6-19(18)9-20/h3-9,16-17,21-22,26H,10-15H2,1-2H3/t16-,17+,21-,22-/m1/s1
• InChIKey: AEIJJKQQUMOSKA-WOSNLTMFSA-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-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-naphthoyl)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): -0.3008505
• LogD (pH = 7.4): 1.4182868
• Log P: 1.9296105
• 摩尔折射率: 111.1629 cm^3
• 极化性: 44.154354 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4