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

• ChemBase编号: 834521
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC(O)CN)CC2)CCc1ccncc1
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)O
• InChI: InChI=1S/C20H30N4O3/c21-14-17(25)13-19(27)23-11-6-20(7-12-23)5-1-18(26)24(15-20)10-4-16-2-8-22-9-3-16/h2-3,8-9,17,25H,1,4-7,10-15,21H2
• InChIKey: LUEWRYXMCXQRBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.311597
• LogD (pH = 7.4): -3.1663
• Log P: -1.220383
• 摩尔折射率: 102.6537 cm^3
• 极化性: 40.171364 Å^3
• 极化表面积: 99.76 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: 2
• Log P: -0.24
• LOG S: -1.74
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 6