8-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 445848
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(C(=O)NCCc2oc(cc2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccc(o1)C)CCN(CC2)C
• InChI: InChI=1S/C20H33N3O2/c1-4-11-23-15-20(8-12-22(3)13-9-20)14-18(23)19(24)21-10-7-17-6-5-16(2)25-17/h5-6,18H,4,7-15H2,1-3H3,(H,21,24)
• InChIKey: STGSBQIWABCMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[2-(5-methyl-2-furyl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.8528695
• LogD (pH = 7.4): -2.238187
• Log P: 1.6122885
• 摩尔折射率: 101.7637 cm^3
• 极化性: 39.383133 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.67
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6