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

• ChemBase编号: 407349
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(ccn1)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O2/c1-20-9-7-19-16(20)14-22-11-10-21(2)18(15-22)5-4-17(24)23(8-6-18)12-13-25-3/h7,9H,4-6,8,10-15H2,1-3H3
• InChIKey: SSSUAQVTMOLYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(1-methyl-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-methylimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(1-methyl-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): -3.95795
• LogD (pH = 7.4): -1.8295635
• Log P: -0.5908035
• 摩尔折射率: 98.4836 cm^3
• 极化性: 38.186523 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.96
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5