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

• ChemBase编号: 823404
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CCCN(C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-20(19-31-4)26-17-12-24(13-18-26)22(29)27(15-8-14-25(2)3)23(30)28(24)16-11-21-9-6-5-7-10-21/h5-7,9-10,20H,8,11-19H2,1-4H3
• InChIKey: ILWPYRWSPMMRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-(1-methoxypropan-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-(1-methoxypropan-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-(2-methoxy-1-methylethyl)-1-(2-phenylethyl)-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): -4.729148
• LogD (pH = 7.4): -1.6407759
• Log P: 1.713423
• 摩尔折射率: 124.0448 cm^3
• 极化性: 48.181015 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.88
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8