3-(piperidin-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 329571
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCN2CCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCN1CCCCC1
• InChI: InChI=1S/C21H32N4O/c26-21(9-13-23-11-4-1-5-12-23)25-15-18-7-8-20(25)17-24(14-18)16-19-6-2-3-10-22-19/h2-3,6,10,18,20H,1,4-5,7-9,11-17H2/t18-,20+/m0/s1
• InChIKey: MHFLYRUUYAMKEZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(piperidin-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1-piperidinyl)propanoyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5585706
• LogD (pH = 7.4): -0.61980796
• Log P: 1.4014195
• 摩尔折射率: 104.3347 cm^3
• 极化性: 40.971508 Å^3
• 极化表面积: 39.68 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: 1.83
• LOG S: -2.06
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5