(1S,5R)-6-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 603042
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C26H40N2O3/c1-18(2)27-11-9-21(10-12-27)31-23-13-19(7-8-22(23)30-6)24(29)28-17-26(5)15-20(28)14-25(3,4)16-26/h7-8,13,18,20-21H,9-12,14-17H2,1-6H3/t20-,26-/m1/s1
• InChIKey: HFAZPXOWRRIARR-FQRUVTKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79202884
• LogD (pH = 7.4): 2.4078634
• Log P: 3.9672937
• 摩尔折射率: 125.0497 cm^3
• 极化性: 48.84308 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3