3-(2,3-dihydro-1H-inden-2-yl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 318820
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O4/c1-19(2)16-29-26(32)30(22-14-20-6-4-5-7-21(20)15-22)25(31)27(29)10-12-28(13-11-27)17-23-8-9-24(34-23)18-33-3/h4-9,19,22H,10-18H2,1-3H3
• InChIKey: QIJBEAUBRONLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-{[5-(methoxymethyl)-2-furyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化性: 50.537773 Å^3
• 极化表面积: 66.23 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): 0.60934484
• LogD (pH = 7.4): 2.3823152
• Log P: 3.1896756
• 摩尔折射率: 130.8701 cm^3

Provided by Chembridge

• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.51