1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 455969
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)CCCc1cccnc1)C
• InChI: InChI=1S/C23H34N4O2S/c1-18(2)16-27-22(29)26(11-4-6-19-5-3-10-24-15-19)21(28)23(27)8-12-25(13-9-23)20-7-14-30-17-20/h3,5,10,15,18,20H,4,6-9,11-14,16-17H2,1-2H3
• InChIKey: HJRBOLRIPVRINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[3-(3-pyridinyl)propyl]-8-(tetrahydro-3-thienyl)-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): -0.94891137
• LogD (pH = 7.4): 0.7068933
• Log P: 2.3732116
• 摩尔折射率: 121.628 cm^3
• 极化性: 47.397003 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6