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

• ChemBase编号: 583954
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: C1(C2(C1)CCN(C(=O)C(Oc1c(cc(cc1)Cl)C)C)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C27H33ClN4O3/c1-19-17-21(28)6-7-23(19)35-20(2)25(33)31-11-8-27(9-12-31)18-22(27)26(34)32-15-13-30(14-16-32)24-5-3-4-10-29-24/h3-7,10,17,20,22H,8-9,11-16,18H2,1-2H3
• InChIKey: JKFMBDVYVZSUHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.29191
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7050438
• LogD (pH = 7.4): 3.5301468
• Log P: 3.572083
• 摩尔折射率: 136.4855 cm^3
• 极化性: 52.339153 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: 2.39
• LOG S: -5.38
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5