propyl 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 735976
• 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)OCCC)CC2
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)CN(CCN2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-3-14-27-21(26)24-10-8-22(9-11-24)17-25(13-12-23(22)2)20-15-18-6-4-5-7-19(18)16-20/h4-7,20H,3,8-17H2,1-2H3
• InChIKey: RSNWKRLSYDNBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: propyl 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: propyl 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53978825
• LogD (pH = 7.4): 0.8125737
• Log P: 2.8261695
• 摩尔折射率: 108.8937 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: 3.18
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4