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

• ChemBase编号: 652898
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)C
• InChI: InChI=1S/C24H36N4O2S/c1-25(2)13-6-14-27-22(29)24(11-16-26(17-12-24)21-10-18-31-19-21)28(23(27)30)15-9-20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-19H2,1-2H3
• InChIKey: WACWFIHMQPBURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(tetrahydro-3-thienyl)-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): -4.572543
• LogD (pH = 7.4): -1.5759904
• Log P: 1.9806166
• 摩尔折射率: 128.3242 cm^3
• 极化性: 49.82221 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: 2.15
• LOG S: -2.95
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7