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

• ChemBase编号: 691910
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CC2(N(CC1)C)CCN(CC2)C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)17-20-8-11-24(17)16(3)18(25)23-13-12-22(5)19(14-23)6-9-21(4)10-7-19/h8,11,15-16H,6-7,9-10,12-14H2,1-5H3
• InChIKey: WOXIZYMYNQFMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8394039
• LogD (pH = 7.4): -0.80193675
• Log P: 0.9298902
• 摩尔折射率: 101.1365 cm^3
• 极化性: 39.331314 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.09
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3