9-(2-methoxypyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 559862
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-16-20(18-6-4-3-5-7-18)15-23(17-25)9-12-26(13-10-23)22(27)19-8-11-24-21(14-19)28-2/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3
• InChIKey: IBHGCGLVOCTXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxypyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(2-methoxypyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-(2-methoxyisonicotinoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5226619
• LogD (pH = 7.4): 0.8588016
• Log P: 2.8255725
• 摩尔折射率: 111.6528 cm^3
• 极化性: 42.787308 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.75
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3