3-phenoxy-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one

• ChemBase编号: 431557
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: C1(C2(C1)CCN(C(=O)CCOc1ccccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c31-24(9-19-33-21-6-2-1-3-7-21)29-13-10-26(11-14-29)20-22(26)25(32)30-17-15-28(16-18-30)23-8-4-5-12-27-23/h1-8,12,22H,9-11,13-20H2
• InChIKey: HYPCOASUQUVISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one
• IUPAC传统名: 3-phenoxy-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one
• 别名: 6-(3-phenoxypropanoyl)-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2558261
• LogD (pH = 7.4): 2.0809293
• Log P: 2.1228654
• 摩尔折射率: 126.845 cm^3
• 极化性: 48.69961 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.36
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6