(2R,6S)-4-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 506503
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: c1(nc(c(o1)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H30ClN3O4/c1-14-10-27(11-15(2)30-14)17-4-6-26(7-5-17)12-20-16(3)31-23(25-20)18-8-21-22(9-19(18)24)29-13-28-21/h8-9,14-15,17H,4-7,10-13H2,1-3H3/t14-,15+
• InChIKey: RAPDGIJGJVMKRN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49868223
• LogD (pH = 7.4): 1.7321718
• Log P: 3.0310712
• 摩尔折射率: 128.9741 cm^3
• 极化性: 47.098988 Å^3
• 极化表面积: 60.2 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: 7
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.48
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 4