4-{5-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 510342
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O3/c1-21(2,26)10-8-18-6-7-19(27-18)20(25)24-13-11-22(16-24)9-3-12-23(15-22)14-17-4-5-17/h6-7,17,26H,3-5,9,11-16H2,1-2H3
• InChIKey: WTQHXQSHIDGXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-furyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.58391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3976072
• LogD (pH = 7.4): -0.10038754
• Log P: 1.9834915
• 摩尔折射率: 103.4266 cm^3
• 极化性: 40.20192 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.26
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5