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

• ChemBase编号: 377529
• 分子式: C29H38N6O2
• 平均质量: 502.65102
• 单一同位素质量: 502.30562449
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C29H38N6O2/c1-31(2)17-9-18-34-27(36)29(35(28(34)37)19-14-23-10-5-4-6-11-23)15-20-33(21-16-29)22-26-30-24-12-7-8-13-25(24)32(26)3/h4-8,10-13H,9,14-22H2,1-3H3
• InChIKey: BVUZLBYJUPUTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.03
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.6152377
• LogD (pH = 7.4): 0.431587
• Log P: 2.6513972
• 摩尔折射率: 146.3293 cm^3
• 极化性: 57.647945 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 5