8-(2,6-dimethylhept-5-en-1-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 460977
• 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(CC2)CC(CCC=C(C)C)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CC(CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)CCC=C(C)C
• InChI: InChI=1S/C30H40N4O2/c1-24(2)9-7-10-25(3)22-32-19-15-30(16-20-32)28(35)33(23-27-13-8-17-31-21-27)29(36)34(30)18-14-26-11-5-4-6-12-26/h4-6,8-9,11-13,17,21,25H,7,10,14-16,18-20,22-23H2,1-3H3
• InChIKey: BUYORUMNKVKTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylhept-5-en-1-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,6-dimethylhept-5-en-1-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,6-dimethyl-5-hepten-1-yl)-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): 1.1693159
• LogD (pH = 7.4): 2.3219268
• Log P: 4.6760373
• 摩尔折射率: 145.7005 cm^3
• 极化性: 56.26785 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 10