9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 842808
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)[C@H](Cc2ccc(cc2)O)N)CCC1=O
• InChI: InChI=1S/C20H29N3O4/c21-17(13-15-1-3-16(25)4-2-15)19(27)22-9-7-20(8-10-22)6-5-18(26)23(14-20)11-12-24/h1-4,17,24-25H,5-14,21H2/t17-/m0/s1
• InChIKey: YPWACXYUPYAXLV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-L-tyrosyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.518394
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.801118
• LogD (pH = 7.4): -1.1110812
• Log P: -0.55119896
• 摩尔折射率: 102.1672 cm^3
• 极化性: 39.840015 Å^3
• 极化表面积: 107.1 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: 3
• Log P: 0.06
• LOG S: -2.72
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 5