N-[(3-methyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 818074
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-13-14-4-2-3-5-16(14)24-17(13)11-21-18(23)15-10-19(12-22-15)6-8-20-9-7-19/h2-5,15,20,22H,6-12H2,1H3,(H,21,23)
• InChIKey: RSEWYYMBBAHVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.608326
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.2010956
• LogD (pH = 7.4): -3.9110987
• Log P: 1.2396405
• 摩尔折射率: 93.2555 cm^3
• 极化性: 37.69485 Å^3
• 极化表面积: 66.3 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: 3
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 66.3 Å^2
• 可自由旋转的化学键: 3