1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-(furan-2-yl)propan-1-one

• ChemBase编号: 821321
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C1(C2(C1)CCN(C(=O)CCc1occc1)CC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCc1ccco1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N3O3/c29-23(9-8-21-7-4-18-31-21)27-12-10-25(11-13-27)19-22(25)24(30)28-16-14-26(15-17-28)20-5-2-1-3-6-20/h4,7,18,20,22H,1-3,5-6,8-17,19H2
• InChIKey: JMGCPBQQOHJIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-(furan-2-yl)propan-1-one
• 别名: 1-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-[3-(2-furyl)propanoyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49808404
• LogD (pH = 7.4): 1.2749388
• Log P: 2.0835621
• 摩尔折射率: 120.4104 cm^3
• 极化性: 46.898132 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.75
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5