8-(5-chloropyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 367796
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H24ClN3O/c1-24-15-18(16-5-3-2-4-6-16)12-21(24)7-9-25(10-8-21)20(26)17-11-19(22)14-23-13-17/h2-6,11,13-14,18H,7-10,12,15H2,1H3
• InChIKey: LNEVLKKDUPUNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloropyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(5-chloropyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(5-chloro-3-pyridinyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.90919465
• LogD (pH = 7.4): 0.23872474
• Log P: 2.5127597
• 摩尔折射率: 105.026 cm^3
• 极化性: 40.304195 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2