3,7-dimethyl-11-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 516515
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-22-14-8-21(9-15-22)17-25(13-5-10-23(21)2)20(26)19-7-6-18(27-19)16-24-11-3-4-12-24/h6-7H,3-5,8-17H2,1-2H3
• InChIKey: AJKZBYGDQCVGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.2398305
• LogD (pH = 7.4): -1.8892226
• Log P: 0.4563344
• 摩尔折射率: 109.5381 cm^3
• 极化性: 41.886795 Å^3
• 极化表面积: 43.17 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 43.17 Å^2
• 可自由旋转的化学键: 3