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

• ChemBase编号: 478304
• 分子式: C29H39N5O2
• 平均质量: 489.65226
• 单一同位素质量: 489.31037551
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(CC1)CCC)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C29H39N5O2/c1-2-17-31-18-12-26(13-19-31)32-21-14-29(15-22-32)27(35)33(23-25-10-6-7-16-30-25)28(36)34(29)20-11-24-8-4-3-5-9-24/h3-10,16,26H,2,11-15,17-23H2,1H3
• InChIKey: LIZYYVXTRUNFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-(1-propylpiperidin-4-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-8-(1-propylpiperidin-4-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-8-(1-propyl-4-piperidinyl)-3-(2-pyridinylmethyl)-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): -2.6653135
• LogD (pH = 7.4): -0.1037332
• Log P: 2.7596283
• 摩尔折射率: 142.3552 cm^3
• 极化性: 55.45729 Å^3
• 极化表面积: 59.99 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6