6-[4-(morpholin-4-yl)benzoyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 336703
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(N3CCOCC3)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H36N4O3/c34-27(23-6-8-25(9-7-23)31-18-20-36-21-19-31)32-12-10-29(11-13-32)22-26(29)28(35)33-16-14-30(15-17-33)24-4-2-1-3-5-24/h1-9,26H,10-22H2
• InChIKey: ZKUNQAFBEPKXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(morpholin-4-yl)benzoyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[4-(morpholin-4-yl)benzoyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-[4-(4-morpholinyl)benzoyl]-1-[(4-phenyl-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): 2.7322328
• LogD (pH = 7.4): 2.7358358
• Log P: 2.7358818
• 摩尔折射率: 142.2005 cm^3
• 极化性: 53.486073 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.82
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4