1-[9-benzyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 666607
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(C(=O)CCSC)CC(C2(CC1)CCN(Cc1ccccc1)CC2)CO
• Canonical SMILES: CSCCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O2S/c1-26-14-7-20(25)23-13-10-21(19(16-23)17-24)8-11-22(12-9-21)15-18-5-3-2-4-6-18/h2-6,19,24H,7-17H2,1H3
• InChIKey: NOCBDPOGYIRJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-benzyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[9-benzyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one
• 别名: {9-benzyl-3-[3-(methylthio)propanoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.412909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.155248
• LogD (pH = 7.4): 0.55819255
• Log P: 1.8500673
• 摩尔折射率: 109.9452 cm^3
• 极化性: 42.908974 Å^3
• 极化表面积: 43.78 Å^2