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

• ChemBase编号: 858072
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CSCC1
• InChI: InChI=1S/C25H30N4O2S/c30-23-25(11-15-27(16-12-25)22-10-17-32-19-22)29(14-9-20-6-2-1-3-7-20)24(31)28(23)18-21-8-4-5-13-26-21/h1-8,13,22H,9-12,14-19H2
• InChIKey: SHKCPGQIHQXEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): -0.7564672
• LogD (pH = 7.4): 0.82507807
• Log P: 2.490285
• 摩尔折射率: 127.3732 cm^3
• 极化性: 49.622013 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.53
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6