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

• ChemBase编号: 511150
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)([C@@H]([C@@H](O)C)N)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: C[C@@H]([C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)N)O
• InChI: InChI=1S/C20H30N4O3/c1-15(25)18(21)19(27)23-12-7-20(8-13-23)6-2-17(26)24(14-20)11-5-16-3-9-22-10-4-16/h3-4,9-10,15,18,25H,2,5-8,11-14,21H2,1H3/t15-,18+/m0/s1
• InChIKey: OBGDZWUVXDMSDZ-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.327685
• LogD (pH = 7.4): -1.5196744
• Log P: -0.8886315
• 摩尔折射率: 102.4482 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.15
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 5