9-(2-methoxyethyl)-1-methyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 559713
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(ccn1)CCC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1nccn1CCC
• InChI: InChI=1S/C20H35N5O2/c1-4-9-24-11-8-21-18(24)16-23-13-12-22(2)20(17-23)6-5-19(26)25(10-7-20)14-15-27-3/h8,11H,4-7,9-10,12-17H2,1-3H3
• InChIKey: LGPKBKVWQWDMBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.064418
• LogD (pH = 7.4): -0.94855326
• Log P: 0.28852683
• 摩尔折射率: 107.7562 cm^3
• 极化性: 41.865074 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.76
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7