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

• ChemBase编号: 524097
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-26-22(30)28(15-17-5-4-10-24-13-17)21(29)23(26)8-11-27(12-9-23)16-18-14-25-20-7-3-2-6-19(18)20/h2-7,10,13-14,25H,8-9,11-12,15-16H2,1H3
• InChIKey: VCCLJRHXQPLAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-1-methyl-3-(3-pyridinylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7810401
• LogD (pH = 7.4): -0.22449519
• Log P: 1.5821208
• 摩尔折射率: 114.4852 cm^3
• 极化性: 45.12339 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.09
• LOG S: -3.75
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4