2-[(2-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 332448
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H25N3O3/c1-23-13-16-8-4-3-7-15(16)11-17(23)14-24(2)21(27)18-9-5-6-10-19(18)22-12-20(25)26/h3-10,17,22H,11-14H2,1-2H3,(H,25,26)
• InChIKey: PVGJFUWUMDNELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6252766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0055724783
• LogD (pH = 7.4): -0.13855292
• Log P: -0.005876749
• 摩尔折射率: 106.8197 cm^3
• 极化性: 39.93104 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6