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

• ChemBase编号: 376454
• 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)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H32N4O4S/c1-34-17-5-14-31-26(33)30(18-20-8-10-21(35-2)11-9-20)25(32)27(31)12-15-29(16-13-27)19-24-28-22-6-3-4-7-23(22)36-24/h3-4,6-11H,5,12-19H2,1-2H3
• InChIKey: QATQLNOPCRXPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): 0.5810958
• LogD (pH = 7.4): 2.2885768
• Log P: 2.7697365
• 摩尔折射率: 138.3254 cm^3
• 极化性: 54.853527 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: 2.82
• LOG S: -3.84
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7