(1S,6R)-3-methyl-9-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 516394
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C21H30N4O2/c1-16-4-3-5-17(12-16)24-10-8-23(9-11-24)15-21(27)25-18-6-7-19(25)14-22(2)20(26)13-18/h3-5,12,18-19H,6-11,13-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DMNFKWUZHSIQDI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.041010536
• LogD (pH = 7.4): 1.1738459
• Log P: 1.2694356
• 摩尔折射率: 106.5901 cm^3
• 极化性: 40.773758 Å^3
• 极化表面积: 47.1 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: 1.84
• LOG S: -3.47
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3