{3-[(8-methylquinolin-5-yl)methyl]-9-(propan-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 756581
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)CC(C2(CCN(CC2)C(C)C)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(C)C)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C24H35N3O/c1-18(2)27-13-9-24(10-14-27)8-12-26(16-21(24)17-28)15-20-7-6-19(3)23-22(20)5-4-11-25-23/h4-7,11,18,21,28H,8-10,12-17H2,1-3H3
• InChIKey: RQQJCARAKWWXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(8-methylquinolin-5-yl)methyl]-9-(propan-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-isopropyl-3-[(8-methylquinolin-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {9-isopropyl-3-[(8-methylquinolin-5-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.413729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7419074
• LogD (pH = 7.4): -1.1762307
• Log P: 3.0094886
• 摩尔折射率: 116.7227 cm^3
• 极化性: 46.777817 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.33
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4