6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 393738
• 分子式: C25H37N5OS
• 平均质量: 455.65918
• 单一同位素质量: 455.27188183
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(C(C(=O)N3CCN(Cc4sccc4)CC3)C2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C25H37N5OS/c1-4-30-20(3)22(19(2)26-30)18-27-9-7-25(8-10-27)16-23(25)24(31)29-13-11-28(12-14-29)17-21-6-5-15-32-21/h5-6,15,23H,4,7-14,16-18H2,1-3H3
• InChIKey: BXEKLLRUZNMLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9400854
• LogD (pH = 7.4): 1.1008022
• Log P: 2.3515766
• 摩尔折射率: 142.7655 cm^3
• 极化性: 50.36088 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.65
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5