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

• ChemBase编号: 679434
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-14-21-17-5-3-4-6-18(17)24(14)13-19(25)22-11-15-7-8-16(12-22)23(20(15)26)9-10-27-2/h3-6,15-16H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JCTVXYJRNXHLEU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(2-methyl-1,3-benzodiazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2-methyl-1H-benzimidazol-1-yl)acetyl]-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): -0.20293507
• LogD (pH = 7.4): 0.41484734
• Log P: 0.43533185
• 摩尔折射率: 100.5943 cm^3
• 极化性: 40.15695 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5