7-methyl-3-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 826317
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(c3oc(cc3)C)cccc1)CC2
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C22H29N3O2/c1-17-8-9-20(27-17)19-7-4-3-6-18(19)16-25-14-10-22(11-15-25)21(26)23-12-5-13-24(22)2/h3-4,6-9H,5,10-16H2,1-2H3,(H,23,26)
• InChIKey: OWETVHDLFZRSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[2-(5-methyl-2-furyl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.241247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4467564
• LogD (pH = 7.4): 0.054714594
• Log P: 1.8597808
• 摩尔折射率: 108.4683 cm^3
• 极化性: 42.988865 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3