4-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 666848
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C1(C(=O)N2CCC(c3nc(ncc3c3ccccc3)c3cnccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C30H32N4O3/c35-26-18-25(30(37-26)13-5-2-6-14-30)29(36)34-16-11-22(12-17-34)27-24(21-8-3-1-4-9-21)20-32-28(33-27)23-10-7-15-31-19-23/h1,3-4,7-10,15,19-20,22,25H,2,5-6,11-14,16-18H2
• InChIKey: XGYJPYWALLXKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one
• 别名: 4-({4-[5-phenyl-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.26744
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.927742
• LogD (pH = 7.4): 3.9363492
• Log P: 3.9364603
• 摩尔折射率: 150.3558 cm^3
• 极化性: 56.29115 Å^3
• 极化表面积: 85.28 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.74
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 4