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

• ChemBase编号: 603065
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-23-11-12-25(20-15-18-5-3-4-6-19(18)16-20)17-22(23)8-7-21(26)24(10-9-22)13-14-27-2/h3-6,20H,7-17H2,1-2H3
• InChIKey: IAVQUQHWENKCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7338628
• LogD (pH = 7.4): -0.3369543
• Log P: 1.6191407
• 摩尔折射率: 109.0399 cm^3
• 极化性: 42.40641 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4