2-cyclopentyl-9-[5-(methoxymethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 591330
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1oc(cc1)COC)CC2)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-14-17-6-7-18(27-17)20(25)22-12-10-21(11-13-22)9-8-19(24)23(15-21)16-4-2-3-5-16/h6-7,16H,2-5,8-15H2,1H3
• InChIKey: BPQCPABFKANWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[5-(methoxymethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[5-(methoxymethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[5-(methoxymethyl)-2-furoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3665072
• LogD (pH = 7.4): 1.3665079
• Log P: 1.366508
• 摩尔折射率: 102.3406 cm^3
• 极化性: 39.243874 Å^3
• 极化表面积: 62.99 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: 1.84
• LOG S: -3.5
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4