2-[(4-chlorophenyl)methyl]-8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 578721
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](NC)CO)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)CO
• InChI: InChI=1S/C19H26ClN3O3/c1-21-16(12-24)18(26)22-8-6-19(7-9-22)10-17(25)23(13-19)11-14-2-4-15(20)5-3-14/h2-5,16,21,24H,6-13H2,1H3/t16-/m0/s1
• InChIKey: KMZDZJAWUOZGAM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(N-methyl-L-seryl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.91085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.483589
• LogD (pH = 7.4): -0.7739202
• Log P: 0.2158611
• 摩尔折射率: 100.4097 cm^3
• 极化性: 39.26893 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5