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

• ChemBase编号: 510292
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(CC1)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H35N5O2/c1-29-16-11-24(12-17-29)30-19-13-27(14-20-30)25(33)31(21-23-9-5-6-15-28-23)26(34)32(27)18-10-22-7-3-2-4-8-22/h2-9,15,24H,10-14,16-21H2,1H3
• InChIKey: YAZZWIGNVSJPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methylpiperidin-4-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methylpiperidin-4-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-methyl-4-piperidinyl)-1-(2-phenylethyl)-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): -3.165013
• LogD (pH = 7.4): -0.6997438
• Log P: 1.880298
• 摩尔折射率: 133.0826 cm^3
• 极化性: 51.771576 Å^3
• 极化表面积: 59.99 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.18
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6