(1S,5R)-3-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 700767
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c23-16(21-10-12-4-3-5-13(11-21)19-17(12)24)8-9-22-15-7-2-1-6-14(15)20-18(22)25/h1-2,6-7,12-13H,3-5,8-11H2,(H,19,24)(H,20,25)/t12-,13+/m1/s1
• InChIKey: FLWURYVWDZCSGA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 12.870287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5243765
• LogD (pH = 7.4): 0.52437526
• Log P: 0.52437663
• 摩尔折射率: 92.7593 cm^3
• 极化性: 35.021034 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.92
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3