4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 534702
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(N(CCN(Cc3c(cc4c(c3)CCC4)OC)C1)C)CCC(=O)NCC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H31N3O2/c1-23-10-11-24(15-21(23)7-6-20(25)22-9-8-21)14-18-12-16-4-3-5-17(16)13-19(18)26-2/h12-13H,3-11,14-15H2,1-2H3,(H,22,25)
• InChIKey: IBQVCMPJSVIFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.399866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3216757
• LogD (pH = 7.4): 0.25115398
• Log P: 1.9041377
• 摩尔折射率: 104.7093 cm^3
• 极化性: 40.543545 Å^3
• 极化表面积: 44.81 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: 1.26
• LOG S: -2.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3