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

• ChemBase编号: 387012
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C28H33N3O3S/c1-20(2)31-26(32)28(30(27(31)33)15-12-21-8-10-23(34-3)11-9-21)13-16-29(17-14-28)19-24-18-22-6-4-5-7-25(22)35-24/h4-11,18,20H,12-17,19H2,1-3H3
• InChIKey: GZLBUXJNQNSDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-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): 1.3694123
• LogD (pH = 7.4): 2.917577
• Log P: 4.613868
• 摩尔折射率: 139.0654 cm^3
• 极化性: 55.03036 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: 4.71
• LOG S: -6.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5