9-(4-amino-3-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 727824
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC(O)CN)CC2)CCc1nc[nH]c1
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)O
• InChI: InChI=1S/C18H29N5O3/c19-10-15(24)9-17(26)22-7-4-18(5-8-22)3-1-16(25)23(12-18)6-2-14-11-20-13-21-14/h11,13,15,24H,1-10,12,19H2,(H,20,21)
• InChIKey: BMMUKXUXEUKCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-amino-3-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-amino-3-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-amino-3-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.090588
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.855299
• LogD (pH = 7.4): -4.087544
• Log P: -2.0913572
• 摩尔折射率: 97.1876 cm^3
• 极化性: 37.912853 Å^3
• 极化表面积: 115.55 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: 5
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.19
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 6