(3E)-1-{9-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}pent-3-en-1-one

• ChemBase编号: 526569
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)C/C=C/C)CC(C2(CC1)CCN(Cc1cc(F)ccc1)CC2)CO
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O2/c1-2-3-7-21(27)25-13-10-22(19(16-25)17-26)8-11-24(12-9-22)15-18-5-4-6-20(23)14-18/h2-6,14,19,26H,7-13,15-17H2,1H3/b3-2+
• InChIKey: YUNKWCCIXQINNP-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{9-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{9-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}pent-3-en-1-one
• 别名: {9-(3-fluorobenzyl)-3-[(3E)-pent-3-enoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7434934
• LogD (pH = 7.4): 1.0008729
• Log P: 2.1623774
• 摩尔折射率: 108.0259 cm^3
• 极化性: 41.096863 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5