8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 637054
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(s1)cccc2)CC
• InChI: InChI=1S/C26H29N3O3S/c1-3-29-25(31)28(17-19-7-6-9-21(15-19)32-2)24(30)26(29)11-13-27(14-12-26)18-22-16-20-8-4-5-10-23(20)33-22/h4-10,15-16H,3,11-14,17-18H2,1-2H3
• InChIKey: XUINIWZZHJYKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-1-ethyl-3-(3-methoxybenzyl)-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): 0.6641759
• LogD (pH = 7.4): 2.2123406
• Log P: 3.908632
• 摩尔折射率: 129.8916 cm^3
• 极化性: 51.342556 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: 4.07
• LOG S: -4.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4