ethyl 4-{6-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 434952
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CCC2(C(C(=O)N3CCN(C(=O)OCC)CC3)C2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C25H33N5O5/c1-2-35-24(34)29-15-13-28(14-16-29)22(32)18-17-25(18)8-11-27(12-9-25)21(31)7-10-30-20-6-4-3-5-19(20)26-23(30)33/h3-6,18H,2,7-17H2,1H3,(H,26,33)
• InChIKey: FFGWWHXBDFVYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4327865
• LogD (pH = 7.4): 0.43278652
• Log P: 0.4327878
• 摩尔折射率: 129.4228 cm^3
• 极化性: 49.125248 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.09
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 4