8-(4,6-dimethylpyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 367559
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-17-13-18(2)24-15-21(17)22(27)26-11-9-23(10-12-26)14-20(16-25(23)3)19-7-5-4-6-8-19/h4-8,13,15,20H,9-12,14,16H2,1-3H3
• InChIKey: NNVPDJXRUQRXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(4,6-dimethylpyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(4,6-dimethyl-3-pyridinyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0794766
• LogD (pH = 7.4): 0.24688283
• Log P: 2.5535064
• 摩尔折射率: 109.8539 cm^3
• 极化性: 41.9635 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3