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

• ChemBase编号: 754996
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)C)CCCc1ccncc1
• Canonical SMILES: CC(N1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)22-13-8-19(9-14-22)17(24)23(18(25)21(19)3)12-4-5-16-6-10-20-11-7-16/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3
• InChIKey: JMDPAHYBPFKVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(propan-2-yl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-1-methyl-3-[3-(4-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): -2.1447875
• LogD (pH = 7.4): -0.5473114
• Log P: 1.2654985
• 摩尔折射率: 97.3095 cm^3
• 极化性: 37.69862 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.72
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4