8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 391747
• 分子式: C21H29ClN4O4
• 平均质量: 436.93236
• 单一同位素质量: 436.18773311
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)CCN(C)C
• InChI: InChI=1S/C21H29ClN4O4/c1-4-26-20(28)25(10-9-23(2)3)19(27)21(26)5-7-24(8-6-21)13-15-11-17-18(12-16(15)22)30-14-29-17/h11-12H,4-10,13-14H2,1-3H3
• InChIKey: UDICZMKOBCESMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-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): -3.3171139
• LogD (pH = 7.4): 0.07210472
• Log P: 1.5792887
• 摩尔折射率: 114.2824 cm^3
• 极化性: 44.511032 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -0.99
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4