(1S,5R)-3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 366040
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-3-23-18-7-5-4-6-17(18)21-19(23)14-22-12-15-8-9-16(13-22)24(20(15)25)10-11-26-2/h4-7,15-16H,3,8-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZBSYIDNPIABTTM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03153392
• LogD (pH = 7.4): 1.4147567
• Log P: 1.5652455
• 摩尔折射率: 101.0717 cm^3
• 极化性: 40.47337 Å^3
• 极化表面积: 50.6 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: -4.22
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6