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

• ChemBase编号: 712859
• 分子式: C28H34N4O3S
• 平均质量: 506.65956
• 单一同位素质量: 506.23516197
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCC(C)C
• InChI: InChI=1S/C28H34N4O3S/c1-20(2)11-14-32-27(34)31(18-21-7-6-8-22(17-21)35-3)26(33)28(32)12-15-30(16-13-28)19-25-29-23-9-4-5-10-24(23)36-25/h4-10,17,20H,11-16,18-19H2,1-3H3
• InChIKey: VFGBGZPTIKFUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(3-methoxybenzyl)-1-(3-methylbutyl)-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): 2.1790297
• LogD (pH = 7.4): 3.8865106
• Log P: 4.3676705
• 摩尔折射率: 140.8387 cm^3
• 极化性: 55.99893 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.21
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6