3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 333816
• 分子式: C19H26Cl2N4O
• 平均质量: 397.34194
• 单一同位素质量: 396.14836683
• SMILES: C(=O)(N1CCN(c2c(c(Cl)ccc2)Cl)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C19H26Cl2N4O/c20-14-2-1-3-16(17(14)21)24-8-10-25(11-9-24)18(26)15-12-19(13-23-15)4-6-22-7-5-19/h1-3,15,22-23H,4-13H2
• InChIKey: GCWTZYUDJWLEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(2,3-dichlorophenyl)-1-piperazinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.350523
• LogD (pH = 7.4): -3.0882382
• Log P: 2.0926266
• 摩尔折射率: 105.938 cm^3
• 极化性: 41.272106 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.15
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2