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

• ChemBase编号: 756466
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-25-22(29)27(16-17-5-4-10-24-15-17)21(28)23(25)8-11-26(12-9-23)20-13-18-6-2-3-7-19(18)14-20/h2-7,10,15,20H,8-9,11-14,16H2,1H3
• InChIKey: DSXNHUUSRMRRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5567482
• LogD (pH = 7.4): -0.12415468
• Log P: 1.8716755
• 摩尔折射率: 111.1335 cm^3
• 极化性: 42.72002 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -3.68
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3