N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 700768
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c2c([nH]c1CCCNC(=O)C1NCC3(C1)CCNCC3)ccc(c2C)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H31N5O/c1-14-5-6-16-19(15(14)2)26-18(25-16)4-3-9-23-20(27)17-12-21(13-24-17)7-10-22-11-8-21/h5-6,17,22,24H,3-4,7-13H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: BEPZBSSRHJTEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.612812
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.545704
• LogD (pH = 7.4): -3.6145964
• Log P: 1.5590359
• 摩尔折射率: 107.27 cm^3
• 极化性: 43.088734 Å^3
• 极化表面积: 81.84 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: 4
• 质子供体: 4
• Log P: 1.39
• LOG S: -3.08
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5