3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 856136
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H30N6O/c1-14-15(2)22-13-23-17(14)24-7-9-25(10-8-24)18(26)16-11-19(12-21-16)3-5-20-6-4-19/h13,16,20-21H,3-12H2,1-2H3
• InChIKey: JLNVMARJIDYZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.7037387
• LogD (pH = 7.4): -4.9910216
• Log P: 0.20027606
• 摩尔折射率: 102.9389 cm^3
• 极化性: 39.223145 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.94
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2