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

• ChemBase编号: 535045
• 分子式: C30H40N4O2
• 平均质量: 488.6642
• 单一同位素质量: 488.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CC(CCC1)(C)C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CCCC(C1)(C)C
• InChI: InChI=1S/C30H40N4O2/c1-29(2)14-6-13-26(21-29)32-19-15-30(16-20-32)27(35)33(18-8-12-24-11-7-17-31-22-24)28(36)34(30)23-25-9-4-3-5-10-25/h3-5,7,9-11,17,22,26H,6,8,12-16,18-21,23H2,1-2H3
• InChIKey: WFQRUULKXRRKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(3,3-dimethylcyclohexyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(3,3-dimethylcyclohexyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3,3-dimethylcyclohexyl)-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): 1.031522
• LogD (pH = 7.4): 1.8168457
• Log P: 4.6029253
• 摩尔折射率: 142.7926 cm^3
• 极化性: 55.77412 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: 4.76
• LOG S: -6.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7