8-(4-amino-3-hydroxybutanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 341613
• 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)CC(O)CN)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)O
• InChI: InChI=1S/C19H26ClN3O3/c20-15-3-1-14(2-4-15)12-23-13-19(10-18(23)26)5-7-22(8-6-19)17(25)9-16(24)11-21/h1-4,16,24H,5-13,21H2
• InChIKey: NXZQLWPWALYJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-amino-3-hydroxybutanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-amino-3-hydroxybutanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-amino-3-hydroxybutanoyl)-2-(4-chlorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.680393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1068172
• LogD (pH = 7.4): -2.0760767
• Log P: -0.13189578
• 摩尔折射率: 100.2594 cm^3
• 极化性: 39.26893 Å^3
• 极化表面积: 86.87 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: 1.08
• LOG S: -2.89
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5