2-[(4-chlorophenyl)methyl]-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 414012
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O2/c1-28-20-6-9-24-19(12-20)15-25-10-7-22(8-11-25)13-21(27)26(16-22)14-17-2-4-18(23)5-3-17/h2-6,9,12H,7-8,10-11,13-16H2,1H3
• InChIKey: QBXHMPHZJVWOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6761026
• LogD (pH = 7.4): 2.1669343
• Log P: 2.3892632
• 摩尔折射率: 110.3633 cm^3
• 极化性: 43.089962 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.46
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5