8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 575904
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(n(c3c2cccc3)CC)cc1)C)C(C)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C26H32N4O2/c1-5-29-22-9-7-6-8-20(22)21-16-19(10-11-23(21)29)17-28-14-12-26(13-15-28)24(31)30(18(2)3)25(32)27(26)4/h6-11,16,18H,5,12-15,17H2,1-4H3
• InChIKey: ZWKNPTHNMFYBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(9-ethylcarbazol-3-yl)methyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2256658
• LogD (pH = 7.4): 1.7980095
• Log P: 3.448065
• 摩尔折射率: 127.1699 cm^3
• 极化性: 51.262436 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.54
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2