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

• ChemBase编号: 358321
• 分子式: C24H35N5O2S
• 平均质量: 457.632
• 单一同位素质量: 457.25114639
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCN(C)C)C
• InChI: InChI=1S/C24H35N5O2S/c1-18(2)9-12-29-23(31)28(16-15-26(3)4)22(30)24(29)10-13-27(14-11-24)17-21-25-19-7-5-6-8-20(19)32-21/h5-8,18H,9-17H2,1-4H3
• InChIKey: JRWNHODQBKWDKJ-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-(3-methylbutyl)-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-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-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): -2.262932
• LogD (pH = 7.4): 1.191766
• Log P: 2.819513
• 摩尔折射率: 127.782 cm^3
• 极化性: 50.94137 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.02
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6