7-(2,2-dimethylpropyl)-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 574834
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-7-5-8-16(21-15)17(24)22-12-10-20(14-22)9-6-11-23(18(20)25)13-19(2,3)4/h5,7-8H,6,9-14H2,1-4H3
• InChIKey: PENQQVVLHWUCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(6-methyl-2-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1449094
• LogD (pH = 7.4): 2.1449983
• Log P: 2.1449993
• 摩尔折射率: 97.7476 cm^3
• 极化性: 37.726612 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3