1-[1-(hydroxymethyl)-9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one

• ChemBase编号: 826271
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCOC)CC(C2(CC1)CCN(Cc1cc(ccc1)C)CC2)CO
• Canonical SMILES: COCCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C22H34N2O3/c1-18-4-3-5-19(14-18)15-23-10-7-22(8-11-23)9-12-24(16-20(22)17-25)21(26)6-13-27-2/h3-5,14,20,25H,6-13,15-17H2,1-2H3
• InChIKey: JNXAMWKVTVPDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one
• 别名: [3-(3-methoxypropanoyl)-9-(3-methylbenzyl)-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): -1.6085024
• LogD (pH = 7.4): 0.115309015
• Log P: 1.3682365
• 摩尔折射率: 109.058 cm^3
• 极化性: 42.301792 Å^3
• 极化表面积: 53.01 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: 1.43
• LOG S: -3.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6