{3-[(5-methylfuran-2-yl)methyl]-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 545678
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(CC(C2(CC1)CCN(Cc1ncccc1)CC2)CO)Cc1oc(cc1)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccccn1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H31N3O2/c1-18-5-6-21(27-18)16-25-13-9-22(19(14-25)17-26)7-11-24(12-8-22)15-20-4-2-3-10-23-20/h2-6,10,19,26H,7-9,11-17H2,1H3
• InChIKey: LHAGACCTTHVMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(5-methylfuran-2-yl)methyl]-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(5-methylfuran-2-yl)methyl]-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(5-methyl-2-furyl)methyl]-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.300057
• LogD (pH = 7.4): -0.9093128
• Log P: 1.4131101
• 摩尔折射率: 108.0669 cm^3
• 极化性: 41.963512 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -0.53
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5