{9-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 431540
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)CC)CN1CCC2(C(CN(Cc3ncccc3)CC2)CO)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCN(CC2CO)Cc1ccccn1
• InChI: InChI=1S/C22H33N5O/c1-2-27-14-10-24-21(27)17-25-11-6-22(7-12-25)8-13-26(15-19(22)18-28)16-20-5-3-4-9-23-20/h3-5,9-10,14,19,28H,2,6-8,11-13,15-18H2,1H3
• InChIKey: FVXSFJAXIGUPKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.788466
• LogD (pH = 7.4): -0.41008386
• Log P: 0.6884826
• 摩尔折射率: 112.4534 cm^3
• 极化性: 43.75267 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 0.39
• LOG S: -0.02
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6