1-(4-{2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 456802
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C25H36N2O4/c1-17(28)26-10-8-20(9-11-26)31-21-7-6-18(12-22(21)30-5)23(29)27-16-25(4)14-19(27)13-24(2,3)15-25/h6-7,12,19-20H,8-11,13-16H2,1-5H3/t19-,25-/m1/s1
• InChIKey: OWNAPGNOOGYSOQ-KBMIEXCESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: (1S*,5R*)-6-{4-[(1-acetyl-4-piperidinyl)oxy]-3-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): 2.4208047
• LogD (pH = 7.4): 2.420805
• Log P: 2.420805
• 摩尔折射率: 120.1535 cm^3
• 极化性: 46.690487 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.23
• LOG S: -4.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3