N-methyl-4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-amine

• ChemBase编号: 532253
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-24-21-14-19(8-11-25-21)22(28)27-12-9-23(10-13-27)15-20(16-26(2)17-23)18-6-4-3-5-7-18/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: QCGPKIQMQLQOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9814398
• LogD (pH = 7.4): 0.48799625
• Log P: 2.4560218
• 摩尔折射率: 115.3834 cm^3
• 极化性: 43.251637 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3