8-[(3,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 375371
• 分子式: C28H29F2N3O3
• 平均质量: 493.5449664
• 单一同位素质量: 493.21769824
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)F)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)F)F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29F2N3O3/c1-36-16-15-33-27(35)32(19-22-7-4-6-21-5-2-3-8-23(21)22)26(34)28(33)11-13-31(14-12-28)18-20-9-10-24(29)25(30)17-20/h2-10,17H,11-16,18-19H2,1H3
• InChIKey: CQPYDXMRWJBOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-difluorobenzyl)-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-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): 1.8443696
• LogD (pH = 7.4): 3.5179734
• Log P: 3.9289362
• 摩尔折射率: 133.4821 cm^3
• 极化性: 52.003086 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6