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

• ChemBase编号: 736996
• 分子式: C28H35N5O3S
• 平均质量: 521.6742
• 单一同位素质量: 521.24606101
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCN(C)C
• InChI: InChI=1S/C28H35N5O3S/c1-30(2)18-19-32-26(34)28(33(27(32)35)15-12-21-8-10-22(36-3)11-9-21)13-16-31(17-14-28)20-25-29-23-6-4-5-7-24(23)37-25/h4-11H,12-20H2,1-3H3
• InChIKey: VBGPONRJCDLRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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): -2.018387
• LogD (pH = 7.4): 1.436311
• Log P: 3.064058
• 摩尔折射率: 145.1906 cm^3
• 极化性: 57.52798 Å^3
• 极化表面积: 69.22 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: 3.39
• LOG S: -3.68
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7