8-(3,3-dimethylbutanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 773415
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC(C)(C)C)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2,3)13-19(26)23-12-4-8-21(15-23)9-5-18(25)24(16-21)14-17-6-10-22-11-7-17/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3
• InChIKey: CSOIBAGYRYYFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,3-dimethylbutanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,3-dimethylbutanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,3-dimethylbutanoyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5868809
• LogD (pH = 7.4): 1.6948664
• Log P: 1.696486
• 摩尔折射率: 101.9747 cm^3
• 极化性: 39.84945 Å^3
• 极化表面积: 53.51 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: 1.97
• LOG S: -2.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4