3-methoxy-4-{[1-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}phenol

• ChemBase编号: 393155
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C1(C2(C1)CCN(Cc1c(cc(cc1)O)OC)CC2)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1cc(O)ccc1CN1CCC2(CC1)CC2C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C27H32N2O3/c1-32-25-17-23(30)8-7-22(25)19-28-15-11-27(12-16-28)18-24(27)26(31)29-13-9-21(10-14-29)20-5-3-2-4-6-20/h2-9,17,24,30H,10-16,18-19H2,1H3
• InChIKey: GUJMFXLLKJQWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.464509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9481
• LogD (pH = 7.4): 2.7117915
• Log P: 3.2716036
• 摩尔折射率: 127.7454 cm^3
• 极化性: 49.21055 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.87
• LOG S: -4.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4