3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 470680
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H41N3O4/c1-22(2)25-10-6-23(7-11-25)20-30-17-14-29(15-18-30)27(33)31(28(34)32(29)16-5-19-35-3)21-24-8-12-26(36-4)13-9-24/h6,8-9,12-13,25H,1,5,7,10-11,14-21H2,2-4H3/t25-/m1/s1
• InChIKey: BHPHWCFWBWBKGF-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.096102856
• LogD (pH = 7.4): 1.6963874
• Log P: 3.2894895
• 摩尔折射率: 143.3088 cm^3
• 极化性: 55.32418 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.79
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8