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

• ChemBase编号: 554601
• 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)C(C)C)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C23H36N4O2/c1-19(2)25-17-12-23(13-18-25)21(28)26(15-8-14-24(3)4)22(29)27(23)16-11-20-9-6-5-7-10-20/h5-7,9-10,19H,8,11-18H2,1-4H3
• InChIKey: MPBDUKZARJQHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-isopropyl-1-(2-phenylethyl)-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): -4.4693947
• LogD (pH = 7.4): -1.5121518
• Log P: 2.1172066
• 摩尔折射率: 117.7499 cm^3
• 极化性: 45.64869 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: 2.66
• LOG S: -2.27
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6