8-methyl-N-(2-phenylethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 675041
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(C(=O)NCCc2ccccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccccc1)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O/c1-3-13-24-17-21(10-14-23(2)15-11-21)16-19(24)20(25)22-12-9-18-7-5-4-6-8-18/h4-8,19H,3,9-17H2,1-2H3,(H,22,25)
• InChIKey: WGRQZWZLFOMKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(2-phenylethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-(2-phenylethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-(2-phenylethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.92754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9368134
• LogD (pH = 7.4): -1.3457835
• Log P: 2.581182
• 摩尔折射率: 104.1127 cm^3
• 极化性: 40.777603 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6