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

• ChemBase编号: 354749
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N6O2/c1-3-32-25(34)31(15-7-9-20-8-6-14-27-18-20)24(33)26(32)12-16-30(17-13-26)19-23-28-21-10-4-5-11-22(21)29(23)2/h4-6,8,10-11,14,18H,3,7,9,12-13,15-17,19H2,1-2H3
• InChIKey: DGTKUTDOBMUUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• Log P: 1.77
• LOG S: -4.4
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 130.6375 cm^3
• 极化性: 51.52529 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12089865
• LogD (pH = 7.4): 1.8269753
• Log P: 2.1564972