1-benzyl-8-[(3,5-dimethylphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 502281
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)C)C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)C(=O)N(C(=O)N3Cc2ccccc2)CCCc2cccnc2)cc(c1)C
• InChI: InChI=1S/C31H36N4O2/c1-24-18-25(2)20-28(19-24)22-33-16-12-31(13-17-33)29(36)34(15-7-11-26-10-6-14-32-21-26)30(37)35(31)23-27-8-4-3-5-9-27/h3-6,8-10,14,18-21H,7,11-13,15-17,22-23H2,1-2H3
• InChIKey: XQHIJSVRFXNCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(3,5-dimethylphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(3,5-dimethylphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3,5-dimethylbenzyl)-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): 1.6674145
• LogD (pH = 7.4): 3.3452194
• Log P: 4.9679046
• 摩尔折射率: 147.4497 cm^3
• 极化性: 56.73946 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8