9-(2-methoxyethyl)-1-methyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 487692
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H29N5O3/c1-14-12-19-16(20-14)17(25)23-9-8-21(2)18(13-23)5-4-15(24)22(7-6-18)10-11-26-3/h12H,4-11,13H2,1-3H3,(H,19,20)
• InChIKey: JJPMDQAXKKSLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.238791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0129304
• LogD (pH = 7.4): -1.3752526
• Log P: -1.0221353
• 摩尔折射率: 98.6577 cm^3
• 极化性: 37.71125 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.0
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4