2-[3-(dimethylamino)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 480600
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2[nH]cc(n2)C)CCC1=O)C
• InChI: InChI=1S/C19H33N5O/c1-16-13-20-17(21-16)14-23-11-7-19(8-12-23)6-5-18(25)24(15-19)10-4-9-22(2)3/h13H,4-12,14-15H2,1-3H3,(H,20,21)
• InChIKey: MGDPOTWLCLXGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.143308
• LogD (pH = 7.4): -2.1907268
• Log P: -0.036143214
• 摩尔折射率: 101.5206 cm^3
• 极化性: 39.333168 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.5
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6