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

• ChemBase编号: 722018
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N3O4S/c1-33-15-14-30-26(32)29(18-20-6-5-8-22(16-20)34-2)25(31)27(30)10-12-28(13-11-27)19-23-17-21-7-3-4-9-24(21)35-23/h3-9,16-17H,10-15,18-19H2,1-2H3
• InChIKey: NUHTYNGEXANAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26039302
• LogD (pH = 7.4): 1.8085583
• Log P: 3.5048487
• 摩尔折射率: 136.1865 cm^3
• 极化性: 53.87577 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.22
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6