1-{4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 379872
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N2O3/c1-15(25)23-11-9-17(10-12-23)22(26)24-19-5-6-20(24)14-18(13-19)16-3-7-21(27-2)8-4-16/h3-4,7-8,17-20H,5-6,9-14H2,1-2H3/t18-,19+,20-
• InChIKey: QQKWQHPMWDQZQW-ACDBMABISA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-1-yl}ethanone
• 别名: (3-endo)-8-[(1-acetyl-4-piperidinyl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7694311
• LogD (pH = 7.4): 1.7694335
• Log P: 1.7694335
• 摩尔折射率: 104.387 cm^3
• 极化性: 40.699764 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3