4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 653156
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C1(C(=O)N2CCN(Cc3sccc3)CCC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H26N2O3S/c22-17-13-16(19(24-17)6-1-2-7-19)18(23)21-9-4-8-20(10-11-21)14-15-5-3-12-25-15/h3,5,12,16H,1-2,4,6-11,13-14H2
• InChIKey: LITVKIAHOAGEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.25691
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3894665
• LogD (pH = 7.4): 1.3624134
• Log P: 1.9915172
• 摩尔折射率: 96.7304 cm^3
• 极化性: 37.9427 Å^3
• 极化表面积: 49.85 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: 1.54
• LOG S: -3.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3