1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 471136
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1ccncc1
• InChI: InChI=1S/C21H32N4O/c1-23(11-18-7-9-22-10-8-18)16-21(26)25-14-19-5-6-20(15-25)24(13-19)12-17-3-2-4-17/h7-10,17,19-20H,2-6,11-16H2,1H3/t19-,20-/m1/s1
• InChIKey: GYSMRAJVKDMMOS-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.991869
• LogD (pH = 7.4): -0.60494447
• Log P: 1.4577147
• 摩尔折射率: 104.5585 cm^3
• 极化性: 40.9704 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: 2.47
• LOG S: -2.61
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6