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

• ChemBase编号: 382477
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(Cl)cccc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1Cl)CCCc1cccnc1
• InChI: InChI=1S/C24H29ClN4O2/c1-2-29-23(31)28(14-6-8-19-7-5-13-26-17-19)22(30)24(29)11-15-27(16-12-24)18-20-9-3-4-10-21(20)25/h3-5,7,9-10,13,17H,2,6,8,11-12,14-16,18H2,1H3
• InChIKey: CNSBLHRNXJWFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chlorobenzyl)-1-ethyl-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): 0.61712676
• LogD (pH = 7.4): 2.4724844
• Log P: 3.1774414
• 摩尔折射率: 122.3081 cm^3
• 极化性: 47.31684 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.5
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6