2-{4-[(3-hydroxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 549377
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cc(O)ccc2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)O
• InChI: InChI=1S/C19H27N3O4/c1-20-9-10-21(12-15-3-2-4-16(23)11-15)14-19(20)6-5-17(24)22(8-7-19)13-18(25)26/h2-4,11,23H,5-10,12-14H2,1H3,(H,25,26)
• InChIKey: JDILQVYZPBTGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-hydroxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[(3-hydroxyphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: [4-(3-hydroxybenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.800107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.284562
• LogD (pH = 7.4): -2.293613
• Log P: -2.2799833
• 摩尔折射率: 98.3271 cm^3
• 极化性: 38.206062 Å^3
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.72
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4