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

• ChemBase编号: 370626
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C25H28N4O3S/c1-27-23(30)25(29(24(27)31)14-11-18-7-9-19(32-2)10-8-18)12-15-28(16-13-25)17-22-26-20-5-3-4-6-21(20)33-22/h3-10H,11-17H2,1-2H3
• InChIKey: SUMPUMWSCFYGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): 0.8567727
• LogD (pH = 7.4): 2.5642538
• Log P: 3.0454135
• 摩尔折射率: 127.1715 cm^3
• 极化性: 50.476482 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5