8-[(5-cyclopentylthiophen-2-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 700453
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C1CCCC1)CC2)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C1CCCC1)C
• InChI: InChI=1S/C19H27N3O2S/c1-20-17(23)19(21(2)18(20)24)9-11-22(12-10-19)13-15-7-8-16(25-15)14-5-3-4-6-14/h7-8,14H,3-6,9-13H2,1-2H3
• InChIKey: HUUFAPGHYWRBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentylthiophen-2-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-cyclopentylthiophen-2-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-cyclopentyl-2-thienyl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4259316
• LogD (pH = 7.4): 1.2311059
• Log P: 2.6922994
• 摩尔折射率: 99.2846 cm^3
• 极化性: 38.296715 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3