2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 441551
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(Cc2c(OCC(=O)N3CCCCC3)cccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1CCCCC1)COc1ccccc1CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C21H31N3O2/c25-21(23-12-4-1-5-13-23)16-26-20-7-3-2-6-17(20)15-24-18-8-9-19(24)14-22-11-10-18/h2-3,6-7,18-19,22H,1,4-5,8-16H2/t18-,19+/m1/s1
• InChIKey: HUDBMPPGEGGQFT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: (1S*,6R*)-9-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1626644
• LogD (pH = 7.4): -1.1036341
• Log P: 1.7750933
• 摩尔折射率: 103.4083 cm^3
• 极化性: 40.701008 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5