8-[(2S)-2-hydroxypropanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 327252
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](O)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H](O)C
• InChI: InChI=1S/C19H26N2O4/c1-14(22)18(24)20-8-6-19(7-9-20)11-17(23)21(13-19)12-15-4-3-5-16(10-15)25-2/h3-5,10,14,22H,6-9,11-13H2,1-2H3/t14-/m0/s1
• InChIKey: GKOKGMZMIVBXRB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-hydroxypropanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-2-hydroxypropanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2S)-2-hydroxypropanoyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.475159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17535636
• LogD (pH = 7.4): 0.17535616
• Log P: 0.17535652
• 摩尔折射率: 94.0923 cm^3
• 极化性: 36.542904 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4