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

• ChemBase编号: 699331
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(C(=O)NCCCc2occc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCCc1ccco1)CCN(CC2)C
• InChI: InChI=1S/C20H33N3O2/c1-3-11-23-16-20(8-12-22(2)13-9-20)15-18(23)19(24)21-10-4-6-17-7-5-14-25-17/h5,7,14,18H,3-4,6,8-13,15-16H2,1-2H3,(H,21,24)
• InChIKey: VDGJCMGCTSDLKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.572891
• LogD (pH = 7.4): -1.9745761
• Log P: 1.9300898
• 摩尔折射率: 101.2586 cm^3
• 极化性: 39.45956 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7