(3E)-1-[1-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one

• ChemBase编号: 697332
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C/C=C/CC)CC(C2(CC1)CCN(Cc1cnccc1)CC2)CO
• Canonical SMILES: CC/C=C/CC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H33N3O2/c1-2-3-4-7-21(27)25-14-10-22(20(17-25)18-26)8-12-24(13-9-22)16-19-6-5-11-23-15-19/h3-6,11,15,20,26H,2,7-10,12-14,16-18H2,1H3/b4-3+
• InChIKey: VJHDEWZDHAIWOP-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[1-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one
• IUPAC传统名: (3E)-1-[1-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one
• 别名: [3-[(3E)-hex-3-enoyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6847897
• LogD (pH = 7.4): 0.05913671
• Log P: 1.2465717
• 摩尔折射率: 110.2536 cm^3
• 极化性: 42.38999 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6