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

• ChemBase编号: 767858
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCN(C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CN(CCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-22(2)10-7-18(25)23-11-8-20(9-12-23)13-19(26)24(15-20)14-16-3-5-17(21)6-4-16/h3-6H,7-15H2,1-2H3
• InChIKey: SCHMNDKFFPKZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[3-(dimethylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[3-(dimethylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(N,N-dimethyl-beta-alanyl)-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): -1.9529263
• LogD (pH = 7.4): -0.432605
• Log P: 1.3140675
• 摩尔折射率: 104.3662 cm^3
• 极化性: 40.463036 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5