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

• ChemBase编号: 565230
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(N(CCN(Cc3c(cc4c(c3)CCC4)OCC)C1)C)CCC(=O)NCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C22H33N3O2/c1-3-27-20-14-18-6-4-5-17(18)13-19(20)15-25-12-11-24(2)22(16-25)8-7-21(26)23-10-9-22/h13-14H,3-12,15-16H2,1-2H3,(H,23,26)
• InChIKey: DZVLJLMEEWUHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethoxy-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-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-ethoxy-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: 14.398632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9616407
• LogD (pH = 7.4): 0.6142076
• Log P: 2.2609456
• 摩尔折射率: 109.4579 cm^3
• 极化性: 42.38624 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4