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

• ChemBase编号: 604550
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C29H38N4O2/c1-30(2)16-8-17-32-27(34)29(33(28(32)35)18-13-23-9-4-3-5-10-23)14-19-31(20-15-29)26-21-24-11-6-7-12-25(24)22-26/h3-7,9-12,26H,8,13-22H2,1-2H3
• InChIKey: OPSOZMXMTUUXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(dimethylamino)propyl]-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): -3.2064762
• LogD (pH = 7.4): -0.37455508
• Log P: 3.4566135
• 摩尔折射率: 140.9299 cm^3
• 极化性: 54.36664 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: 3.55
• LOG S: -4.42
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7