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

• ChemBase编号: 574008
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)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)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C21H29N3O4/c1-13-7-23(8-14(2)27-13)9-17-10-24(11-18(17)12-25)21(26)16-4-5-19-20(6-16)28-15(3)22-19/h4-6,13-14,17-18,25H,7-12H2,1-3H3/t13-,14+,17-,18-/m1/s1
• InChIKey: AKUNMSXXQDFUHZ-LTCOOKNTSA-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-(2-methyl-1,3-benzoxazole-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-1,3-benzoxazole-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]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): -1.8064789
• LogD (pH = 7.4): -0.09115983
• Log P: 0.40981802
• 摩尔折射率: 105.8185 cm^3
• 极化性: 41.907692 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.98
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4