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

• ChemBase编号: 719335
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2c(c(OC)ccc2)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)c1cccc(c1C)OC
• InChI: InChI=1S/C21H32N2O4/c1-14-8-22(9-15(2)27-14)10-17-11-23(12-18(17)13-24)21(25)19-6-5-7-20(26-4)16(19)3/h5-7,14-15,17-18,24H,8-13H2,1-4H3/t14-,15+,17-,18-/m1/s1
• InChIKey: BXQYAQQKABABKM-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-(3-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methoxy-2-methylbenzoyl)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): -0.9398337
• LogD (pH = 7.4): 0.7806896
• Log P: 1.2958839
• 摩尔折射率: 106.2171 cm^3
• 极化性: 40.931168 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.01
• LOG S: -2.81
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5