1-benzyl-8-[(4-fluorophenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 540363
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C29H31FN4O2/c30-26-12-10-25(11-13-26)21-32-18-14-29(15-19-32)27(35)33(17-5-9-23-8-4-16-31-20-23)28(36)34(29)22-24-6-2-1-3-7-24/h1-4,6-8,10-13,16,20H,5,9,14-15,17-19,21-22H2
• InChIKey: TZDBLDGBSZXXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-fluorophenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-fluorophenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-fluorobenzyl)-3-[3-(3-pyridinyl)propyl]-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): 1.3728968
• LogD (pH = 7.4): 3.238022
• Log P: 4.0837636
• 摩尔折射率: 137.5837 cm^3
• 极化性: 52.84698 Å^3
• 极化表面积: 56.75 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: 3.72
• LOG S: -5.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8