8-[(2-chloro-6-fluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 791973
• 分子式: C26H29ClFN3O3
• 平均质量: 485.9781632
• 单一同位素质量: 485.1881477
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1Cl)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29ClFN3O3/c1-34-14-13-30-25(33)31(20-15-18-5-2-3-6-19(18)16-20)24(32)26(30)9-11-29(12-10-26)17-21-22(27)7-4-8-23(21)28/h2-8,20H,9-17H2,1H3
• InChIKey: CSDBZKXMTWIYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9869511
• LogD (pH = 7.4): 3.533537
• Log P: 3.789119
• 摩尔折射率: 129.3551 cm^3
• 极化性: 49.716885 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5