8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 750757
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C27H32N4O3S/c1-34-17-16-31-26(33)30(13-5-7-21-6-4-12-28-19-21)25(32)27(31)10-14-29(15-11-27)20-23-18-22-8-2-3-9-24(22)35-23/h2-4,6,8-9,12,18-19H,5,7,10-11,13-17,20H2,1H3
• InChIKey: IKIDFWBJWWIPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-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): -0.15883355
• LogD (pH = 7.4): 1.4804559
• Log P: 3.1780772
• 摩尔折射率: 136.9224 cm^3
• 极化性: 54.144375 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.64
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8