(1S,5R)-3-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 559384
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]3C(=O)N([C@@H](C1)CC3)C)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H27N5O3/c1-23-15-6-4-14(18(23)26)11-25(12-15)19(27)13-5-7-17-16(10-13)22-20(24(17)2)21-8-9-28-3/h5,7,10,14-15H,4,6,8-9,11-12H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: ASITWGWKDILJHE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-({2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.082865484
• LogD (pH = 7.4): 0.63286746
• Log P: 0.64889485
• 摩尔折射率: 106.9923 cm^3
• 极化性: 41.084564 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5