[3-(furan-3-ylmethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 516551
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO)Cc1cocc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]ccn1)Cc1ccoc1
• InChI: InChI=1S/C19H28N4O2/c24-14-17-12-23(11-16-1-10-25-15-16)9-4-19(17)2-7-22(8-3-19)13-18-20-5-6-21-18/h1,5-6,10,15,17,24H,2-4,7-9,11-14H2,(H,20,21)
• InChIKey: TWNSKSVAYMKDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(furan-3-ylmethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(furan-3-ylmethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [3-(3-furylmethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -0.93

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.617862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7665334
• LogD (pH = 7.4): -1.4042817
• Log P: 0.38444462
• 摩尔折射率: 98.0006 cm^3
• 极化性: 37.910633 Å^3
• 极化表面积: 68.53 Å^2