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

• ChemBase编号: 538301
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O/c1-25(12-18-6-9-23-10-7-18)17-22(28)27-15-20-4-5-21(27)16-26(14-20)13-19-3-2-8-24-11-19/h2-3,6-11,20-21H,4-5,12-17H2,1H3/t20-,21+/m0/s1
• InChIKey: MSLOKUXJCYDAOD-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7336946
• LogD (pH = 7.4): 0.052219085
• Log P: 0.7393694
• 摩尔折射率: 110.4712 cm^3
• 极化性: 43.025097 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6