4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 428742
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(N2CCC(C(=O)O)(CC3CC3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c23-14-4-8-22(12-14)15-3-7-19-17(20-15)21-9-5-18(6-10-21,16(24)25)11-13-1-2-13/h3,7,13-14,23H,1-2,4-6,8-12H2,(H,24,25)
• InChIKey: GSWQMUKMFOOGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8384812
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.44378343
• LogD (pH = 7.4): -0.14419931
• Log P: 0.46651414
• 摩尔折射率: 95.5292 cm^3
• 极化性: 35.59212 Å^3
• 极化表面积: 89.79 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: 1.76
• LOG S: -2.83
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5