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

• ChemBase编号: 544266
• 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)C(Oc1ccccc1)C)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O3/c1-20(33-21-7-3-2-4-8-21)24(31)29-13-10-26(11-14-29)19-22(26)25(32)30-17-15-28(16-18-30)23-9-5-6-12-27-23/h2-9,12,20,22H,10-11,13-19H2,1H3
• InChIKey: HOYIRDHSGPBIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.292393
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5875776
• LogD (pH = 7.4): 2.4126809
• Log P: 2.454617
• 摩尔折射率: 126.6395 cm^3
• 极化性: 48.699024 Å^3
• 极化表面积: 65.98 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: 1.04
• LOG S: -4.18
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5