3-ethyl-8-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 367155
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)CCC(C)C
• InChI: InChI=1S/C23H32N4O2/c1-4-26-21(28)23(27(22(26)29)12-9-17(2)3)10-13-25(14-11-23)16-18-15-24-20-8-6-5-7-19(18)20/h5-8,15,17,24H,4,9-14,16H2,1-3H3
• InChIKey: POZXACGHMJOGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23003688
• LogD (pH = 7.4): 1.2821395
• Log P: 3.043046
• 摩尔折射率: 115.2003 cm^3
• 极化性: 45.645496 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4