1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 358764
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H32N6O/c28-20(16-24-8-10-25(11-9-24)21-22-6-1-7-23-21)27-14-18-4-5-19(15-27)26(13-18)12-17-2-3-17/h1,6-7,17-19H,2-5,8-16H2/t18-,19-/m1/s1
• InChIKey: FLCINYUAOZJASO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6993341
• LogD (pH = 7.4): -0.8120576
• Log P: 0.99986076
• 摩尔折射率: 110.6607 cm^3
• 极化性: 42.334225 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5