1-methyl-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 823417
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C19H25N3O2/c1-14-12-15-4-3-5-16(17(15)24-14)18(23)22-11-10-21(2)19(13-22)6-8-20-9-7-19/h3-5,12,20H,6-11,13H2,1-2H3
• InChIKey: CUGFWWLYWKVYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.929646
• LogD (pH = 7.4): -1.4179517
• Log P: 1.0445695
• 摩尔折射率: 95.0167 cm^3
• 极化性: 37.482006 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 1