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

• ChemBase编号: 858790
• 分子式: C27H32N4O4S
• 平均质量: 508.63238
• 单一同位素质量: 508.21442652
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H32N4O4S/c1-34-18-17-30-25(32)27(31(26(30)33)14-11-20-7-9-21(35-2)10-8-20)12-15-29(16-13-27)19-24-28-22-5-3-4-6-23(22)36-24/h3-10H,11-19H2,1-2H3
• InChIKey: DCNFDNRCUMZDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8097973
• LogD (pH = 7.4): 2.5172782
• Log P: 2.9984381
• 摩尔折射率: 138.215 cm^3
• 极化性: 54.85565 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7