2-[(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid

• ChemBase编号: 399045
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(ncc(CN2CC(c3c(Cl)cccc3)CC2)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCC(C1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-22(12-17(24)25)18-20-8-13(9-21-18)10-23-7-6-14(11-23)15-4-2-3-5-16(15)19/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,24,25)
• InChIKey: SSSIXYZOMFQHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• IUPAC传统名: [(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• 别名: N-(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0575116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.033946168
• LogD (pH = 7.4): -0.047952626
• Log P: 0.03221753
• 摩尔折射率: 98.6366 cm^3
• 极化性: 37.122417 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.64
• LOG S: -6.16
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6