7-(2,2-dimethylpropyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 817706
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccncc1)CC(C)(C)C
• InChI: InChI=1S/C19H29N3O/c1-18(2,3)14-22-11-4-7-19(17(22)23)8-12-21(15-19)13-16-5-9-20-10-6-16/h5-6,9-10H,4,7-8,11-15H2,1-3H3
• InChIKey: CNYRUNHQSNOQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-(4-pyridinylmethyl)-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): -1.0329539
• LogD (pH = 7.4): 0.4405892
• Log P: 2.2711833
• 摩尔折射率: 93.199 cm^3
• 极化性: 36.490025 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4