1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-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: 463330
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H39N3O4/c1-21(2)24-10-8-22(9-11-24)19-29-14-12-28(13-15-29)26(32)30(27(33)31(28)16-17-34-3)20-23-6-5-7-25(18-23)35-4/h5-8,18,24H,1,9-17,19-20H2,2-4H3/t24-/m1/s1
• InChIKey: FZIHUWYFYGGSJZ-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-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: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-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-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): 0.036143668
• LogD (pH = 7.4): 1.6364287
• Log P: 3.2295299
• 摩尔折射率: 138.4434 cm^3
• 极化性: 53.48281 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.65
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7