N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 702065
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-25(19(26)17-12-20(13-22-17)6-8-21-9-7-20)10-5-18-23-15-4-3-14(27-2)11-16(15)24-18/h3-4,11,17,21-22H,5-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: JUGIFOHWPVOXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.147935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.59045
• LogD (pH = 7.4): -4.882581
• Log P: 0.16539116
• 摩尔折射率: 103.7925 cm^3
• 极化性: 42.062984 Å^3
• 极化表面积: 82.28 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: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.71
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5