8-(1,3-benzothiazol-2-ylmethyl)-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 717344
• 分子式: C28H35N5O2S
• 平均质量: 505.6748
• 单一同位素质量: 505.25114639
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C28H35N5O2S/c1-30(2)16-8-17-32-26(34)28(33(27(32)35)18-13-22-9-4-3-5-10-22)14-19-31(20-15-28)21-25-29-23-11-6-7-12-24(23)36-25/h3-7,9-12H,8,13-21H2,1-2H3
• InChIKey: OPCLFIJOOVYSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-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): -2.2304435
• LogD (pH = 7.4): 0.9089096
• Log P: 3.281689
• 摩尔折射率: 143.5928 cm^3
• 极化性: 56.857525 Å^3
• 极化表面积: 59.99 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: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.38
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8