2-[(4-chlorophenyl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 582595
• 分子式: C22H32ClN3O
• 平均质量: 389.96198
• 单一同位素质量: 389.22339034
• SMILES: N1(C(=O)CC2(C1)CCN(CC1N(C)CCCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCCCC1CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H32ClN3O/c1-24-11-3-2-4-20(24)16-25-12-9-22(10-13-25)14-21(27)26(17-22)15-18-5-7-19(23)8-6-18/h5-8,20H,2-4,9-17H2,1H3
• InChIKey: CLDWYDOWWKQPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1514199
• LogD (pH = 7.4): 0.40506878
• Log P: 2.8874397
• 摩尔折射率: 111.7979 cm^3
• 极化性: 43.726402 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4