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

• ChemBase编号: 789389
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-18(25)22(13-15-5-3-4-9-20-15)17(24)19(23)7-10-21(11-8-19)16-6-12-26-14-16/h3-5,9,16H,2,6-8,10-14H2,1H3
• InChIKey: OFRSPIXIINJOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(2-pyridinylmethyl)-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): -2.4127936
• LogD (pH = 7.4): -0.8312485
• Log P: 0.8339585
• 摩尔折射率: 102.7542 cm^3
• 极化性: 40.037724 Å^3
• 极化表面积: 56.75 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: 0.16
• LOG S: -3.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3