7-cyclopentyl-2-[5-(hydroxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 382227
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H26N2O4/c22-12-15-6-7-16(25-15)17(23)20-11-9-19(13-20)8-3-10-21(18(19)24)14-4-1-2-5-14/h6-7,14,22H,1-5,8-13H2
• InChIKey: VWAYLEDTUSNZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[5-(hydroxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[5-(hydroxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[5-(hydroxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.640963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7907452
• LogD (pH = 7.4): 0.79074687
• Log P: 0.79074717
• 摩尔折射率: 93.0402 cm^3
• 极化性: 35.5073 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 0.79
• LOG S: -2.4
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3