3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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: 461642
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H39N3O3/c1-21(2)23-10-8-22(9-11-23)20-30-14-12-29(13-15-30)27(33)32(28(34)31(29)16-17-35-3)26-18-24-6-4-5-7-25(24)19-26/h4-8,23,26H,1,9-20H2,2-3H3/t23-/m1/s1
• InChIKey: GXNLRWVNNJJVQX-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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-(2,3-dihydro-1H-inden-2-yl)-8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• Log P: 4.36
• LOG S: -6.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 139.715 cm^3
• 极化性: 53.920937 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5821317
• LogD (pH = 7.4): 2.182417
• Log P: 3.775518