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

• ChemBase编号: 785253
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CCc1ccccc1)C
• InChI: InChI=1S/C26H35N5O2/c1-28(2)15-7-16-30-24(32)26(31(25(30)33)17-11-22-8-4-3-5-9-22)12-18-29(19-13-26)21-23-10-6-14-27-20-23/h3-6,8-10,14,20H,7,11-13,15-19,21H2,1-2H3
• InChIKey: RNSAKFVYFCYOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(3-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): -4.1001782
• LogD (pH = 7.4): -0.8937959
• Log P: 1.8506242
• 摩尔折射率: 131.0382 cm^3
• 极化性: 50.658573 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.52
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8