(1S,5R)-3-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 831236
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C21H28N4O3/c1-2-10-24-16-8-7-15(21(24)28)12-23(13-16)20(27)9-11-25-18-6-4-3-5-17(18)22-19(25)14-26/h3-6,15-16,26H,2,7-14H2,1H3/t15-,16+/m0/s1
• InChIKey: KLNUXQNXIILGHD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7314054
• LogD (pH = 7.4): 0.78073263
• Log P: 0.7814024
• 摩尔折射率: 105.225 cm^3
• 极化性: 42.001488 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.79
• LOG S: -3.53
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6