1-{3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 412903
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O3/c27-20(10-11-25-19-7-2-1-6-18(19)23-22(25)29)26-13-15-8-9-17(26)14-24(12-15)21(28)16-4-3-5-16/h1-2,6-7,15-17H,3-5,8-14H2,(H,23,29)/t15-,17+/m0/s1
• InChIKey: UJFXPKGAXNVJGO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{3-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4142778
• LogD (pH = 7.4): 1.414278
• Log P: 1.4142792
• 摩尔折射率: 109.6532 cm^3
• 极化性: 41.640465 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.55
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4