[3-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 620832
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(nc[nH]1)C)CN1CCC2(C(CN(CC2)CCOC)CO)CC1
• Canonical SMILES: COCCN1CCC2(C(C1)CO)CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H32N4O2/c1-15-17(20-14-19-15)12-21-6-3-18(4-7-21)5-8-22(9-10-24-2)11-16(18)13-23/h14,16,23H,3-13H2,1-2H3,(H,19,20)
• InChIKey: FCQBLRPGMRTSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-9-[(5-methyl-3H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {3-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.037051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.864645
• LogD (pH = 7.4): -3.0967193
• Log P: -0.54904467
• 摩尔折射率: 97.0601 cm^3
• 极化性: 37.59512 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -0.12
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6