1-(4-phenylpiperazine-1-carbonyl)-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane

• ChemBase编号: 340109
• 分子式: C29H43N3O
• 平均质量: 449.67122
• 单一同位素质量: 449.34061301
• SMILES: C1(C2(C1)CCN(CCC1=C(CCCC1(C)C)C)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)CCC1=C(C)CCCC1(C)C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H43N3O/c1-23-8-7-12-28(2,3)25(23)11-15-30-16-13-29(14-17-30)22-26(29)27(33)32-20-18-31(19-21-32)24-9-5-4-6-10-24/h4-6,9-10,26H,7-8,11-22H2,1-3H3
• InChIKey: UASICSNIXFUAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazine-1-carbonyl)-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-phenylpiperazine-1-carbonyl)-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane
• 别名: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-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): 1.2322509
• LogD (pH = 7.4): 2.3170242
• Log P: 4.6710157
• 摩尔折射率: 138.3344 cm^3
• 极化性: 53.435986 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5