6-(4-phenylbenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 412461
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H32N4O2/c35-28(25-11-9-24(10-12-25)23-6-2-1-3-7-23)33-16-13-30(14-17-33)22-26(30)29(36)34-20-18-32(19-21-34)27-8-4-5-15-31-27/h1-12,15,26H,13-14,16-22H2
• InChIKey: NXVDSAIAFFWECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0033095
• LogD (pH = 7.4): 3.8284128
• Log P: 3.870349
• 摩尔折射率: 141.9902 cm^3
• 极化性: 55.080402 Å^3
• 极化表面积: 56.75 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: 2.25
• LOG S: -6.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4