1-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 752156
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-7-19(26-16)17-4-3-5-18(14-17)20(25)24-13-12-23(2)21(15-24)8-10-22-11-9-21/h3-7,14,22H,8-13,15H2,1-2H3
• InChIKey: WJAHIXPLFXIQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[3-(5-methyl-2-furyl)benzoyl]-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): -2.2888255
• LogD (pH = 7.4): -0.86274755
• Log P: 1.592918
• 摩尔折射率: 103.7027 cm^3
• 极化性: 40.92395 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 2