1-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane

• ChemBase编号: 435109
• 分子式: C28H31N5O
• 平均质量: 453.57864
• 单一同位素质量: 453.25286064
• SMILES: C1(C2(C1)CCN(Cc1n(c3ncccn3)ccc1)CC2)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccn1c1ncccn1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C28H31N5O/c34-26(32-16-9-23(10-17-32)22-6-2-1-3-7-22)25-20-28(25)11-18-31(19-12-28)21-24-8-4-15-33(24)27-29-13-5-14-30-27/h1-9,13-15,25H,10-12,16-21H2
• InChIKey: BYNJACOYSOMDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-6-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane
• 别名: 1-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-6-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88883656
• LogD (pH = 7.4): 2.662802
• Log P: 3.548549
• 摩尔折射率: 145.5415 cm^3
• 极化性: 51.622456 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5