N-(furan-2-ylmethyl)-1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

• ChemBase编号: 520154
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)NCc2occc2)CC(C2(CC1)CCN(CC2)C)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H27N3O3/c1-19-7-4-17(5-8-19)6-9-20(12-14(17)13-21)16(22)18-11-15-3-2-10-23-15/h2-3,10,14,21H,4-9,11-13H2,1H3,(H,18,22)
• InChIKey: PBIOUMZXWBLZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
• 别名: N-(2-furylmethyl)-1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.710409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7056112
• LogD (pH = 7.4): -2.7031052
• Log P: -0.25769892
• 摩尔折射率: 88.8283 cm^3
• 极化性: 34.183826 Å^3
• 极化表面积: 68.95 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: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.03
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3