7-(cyclohexylmethyl)-2-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 708712
• 分子式: C24H45N3O
• 平均质量: 391.6336
• 单一同位素质量: 391.35626308
• SMILES: N1(CC2(CN(CC3CCCCC3)CCC2)CC1)CC(CN1CCOCC1)(C)C
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCC2(C1)CCCN(C2)CC1CCCCC1)C
• InChI: InChI=1S/C24H45N3O/c1-23(2,18-25-13-15-28-16-14-25)19-27-12-10-24(21-27)9-6-11-26(20-24)17-22-7-4-3-5-8-22/h22H,3-21H2,1-2H3
• InChIKey: VOTKVPYXHZVXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[2,2-dimethyl-3-(4-morpholinyl)propyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3439698
• LogD (pH = 7.4): -0.68373674
• Log P: 3.684014
• 摩尔折射率: 119.233 cm^3
• 极化性: 47.31578 Å^3

Provided by Chembridge

• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -0.53