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

• ChemBase编号: 747745
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CN(CCOC)C)C[C@H](C1)CC2
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(9-10-26-2)14-18(24)23-12-15-3-4-17(23)13-22(11-15)19(25)16-5-7-20-8-6-16/h5-8,15,17H,3-4,9-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: SRCDXVIJZAWAEJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1718626
• LogD (pH = 7.4): -0.67400795
• Log P: -0.45781115
• 摩尔折射率: 99.3881 cm^3
• 极化性: 38.19497 Å^3
• 极化表面积: 65.98 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: -1.26
• LOG S: -2.06
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6