2-[methyl(pyridin-2-ylmethyl)amino]-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 418771
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CN(Cc1ccccn1)C)C
• InChI: InChI=1S/C21H32N4O/c1-17(2)9-11-24-12-18-7-8-20(24)15-25(13-18)21(26)16-23(3)14-19-6-4-5-10-22-19/h4-6,9-10,18,20H,7-8,11-16H2,1-3H3/t18-,20-/m1/s1
• InChIKey: KUBODVBSTKUABO-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: N-methyl-2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5481445
• LogD (pH = 7.4): 0.55916405
• Log P: 1.6752867
• 摩尔折射率: 106.6115 cm^3
• 极化性: 41.465637 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.92
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6