1-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one

• ChemBase编号: 737971
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(c(nc1)C)C)CN1CC2(N(CC1)C)CCN(C(=O)CCOC)CC2
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cnc(n1C)C
• InChI: InChI=1S/C19H33N5O2/c1-16-20-13-17(22(16)3)14-23-11-10-21(2)19(15-23)6-8-24(9-7-19)18(25)5-12-26-4/h13H,5-12,14-15H2,1-4H3
• InChIKey: ZBFBQMAKQRLIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{4-[(2,3-dimethylimidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-9-(3-methoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.401608
• LogD (pH = 7.4): -2.0267577
• Log P: -0.84960556
• 摩尔折射率: 103.5852 cm^3
• 极化性: 39.94809 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: -1.06
• LOG S: -2.25
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5