3-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 818663
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)c2c[n+]([O-])ccc2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c25-19(18-8-4-12-24(27)15-18)23-13-10-21(16-23)9-5-11-22(20(21)26)14-17-6-2-1-3-7-17/h4,8,12,15,17H,1-3,5-7,9-11,13-14,16H2
• InChIKey: AQOKNCWDIPYJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 7-(cyclohexylmethyl)-2-[(1-oxido-3-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): 0.85959715
• LogD (pH = 7.4): 0.85960114
• Log P: 0.8596012
• 摩尔折射率: 104.4431 cm^3
• 极化性: 39.39101 Å^3
• 极化表面积: 67.56 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -4.12
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 3