3-{[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol

• ChemBase编号: 604453
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(CCC2(C(CN(Cc3cc(O)ccc3)CC2)CO)CC1)C1CCCC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H34N2O2/c25-17-19-16-23(15-18-4-3-7-21(26)14-18)11-8-22(19)9-12-24(13-10-22)20-5-1-2-6-20/h3-4,7,14,19-20,25-26H,1-2,5-6,8-13,15-17H2
• InChIKey: VVHZCWUQFMVILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• IUPAC传统名: 3-{[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• 别名: 3-{[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.707239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7225006
• LogD (pH = 7.4): -0.5467268
• Log P: 1.8573314
• 摩尔折射率: 106.9869 cm^3
• 极化性: 41.891254 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.31
• LOG S: -2.2
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4