N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 515982
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(C(=O)NCCCn2cncc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCn1cncc1)CCNCC2
• InChI: InChI=1S/C16H27N5O/c1-20-12-16(3-6-17-7-4-16)11-14(20)15(22)19-5-2-9-21-10-8-18-13-21/h8,10,13-14,17H,2-7,9,11-12H2,1H3,(H,19,22)
• InChIKey: ISKRRNZOCAMKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.600236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.237916
• LogD (pH = 7.4): -4.5284386
• Log P: -0.72744393
• 摩尔折射率: 86.9837 cm^3
• 极化性: 33.88685 Å^3
• 极化表面积: 62.19 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: 2
• Log P: -0.88
• LOG S: -1.99
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5