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

• ChemBase编号: 498440
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CCCN(C)C
• InChI: InChI=1S/C28H38N4O3/c1-29(2)17-7-18-31-26(33)28(32(27(31)34)19-14-23-8-5-4-6-9-23)15-20-30(21-16-28)22-24-10-12-25(35-3)13-11-24/h4-6,8-13H,7,14-22H2,1-3H3
• InChIKey: AJFZYCZGZYEHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-(4-methoxybenzyl)-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): -3.26538
• LogD (pH = 7.4): -0.07779515
• Log P: 2.9106255
• 摩尔折射率: 139.6583 cm^3
• 极化性: 54.075718 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: 3.53
• LOG S: -3.19
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8