9-cyclopentanecarbonyl-1-methyl-4-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 628173
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C12(N(CCN(C1)Cc1ccc(cc1)C)C)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C2(C1)CCN(CC2)C(=O)C1CCCC1)C
• InChI: InChI=1S/C23H35N3O/c1-19-7-9-20(10-8-19)17-25-16-15-24(2)23(18-25)11-13-26(14-12-23)22(27)21-5-3-4-6-21/h7-10,21H,3-6,11-18H2,1-2H3
• InChIKey: JOGHEKOJTXLSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-cyclopentanecarbonyl-1-methyl-4-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-cyclopentanecarbonyl-1-methyl-4-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(cyclopentylcarbonyl)-1-methyl-4-(4-methylbenzyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.063824
• LogD (pH = 7.4): 1.549153
• Log P: 3.1215863
• 摩尔折射率: 111.9051 cm^3
• 极化性: 43.65087 Å^3
• 极化表面积: 26.79 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: 3.23
• LOG S: -4.65
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3