3-benzyl-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: 336502
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)Cc1ccccc1
• InChI: InChI=1S/C28H39N3O3/c1-22(2)25-12-10-24(11-13-25)20-29-17-14-28(15-18-29)26(32)30(21-23-8-5-4-6-9-23)27(33)31(28)16-7-19-34-3/h4-6,8-10,25H,1,7,11-21H2,2-3H3/t25-/m1/s1
• InChIKey: RFDQGHUPCOAIBT-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-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-benzyl-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: 3-benzyl-8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-(3-methoxypropyl)-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): 0.25377414
• LogD (pH = 7.4): 1.8540587
• Log P: 3.447161
• 摩尔折射率: 136.8456 cm^3
• 极化性: 52.809628 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8