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

• ChemBase编号: 718148
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)CCN(C)C)C
• InChI: InChI=1S/C23H36N4O2/c1-19(2)10-13-27-22(29)26(17-16-24(3)4)21(28)23(27)11-14-25(15-12-23)18-20-8-6-5-7-9-20/h5-9,19H,10-18H2,1-4H3
• InChIKey: SRLIDJDHKRNBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3698885
• LogD (pH = 7.4): 0.055458706
• Log P: 2.6061206
• 摩尔折射率: 117.3843 cm^3
• 极化性: 45.64668 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.34
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6