1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 468259
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C22H34N4O/c1-18-4-3-5-20(14-18)25-12-10-24(11-13-25)9-8-22(27)26-16-19-6-7-21(17-26)23(2)15-19/h3-5,14,19,21H,6-13,15-17H2,1-2H3/t19-,21-/m1/s1
• InChIKey: VKEPGZQPJAUUFQ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: (1R*,5R*)-6-methyl-3-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-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): -3.2662585
• LogD (pH = 7.4): 0.25197715
• Log P: 2.214442
• 摩尔折射率: 111.849 cm^3
• 极化性: 42.939995 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4