(3S,4S)-4-cyclopropyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 493863
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-12-14(9-20-19(21-12)22-7-3-2-4-8-22)17(24)23-10-15(13-5-6-13)16(11-23)18(25)26/h9,13,15-16H,2-8,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: ZYJFKAXGHJTYBH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7404716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33810964
• LogD (pH = 7.4): -1.8001231
• Log P: 1.2075411
• 摩尔折射率: 98.1481 cm^3
• 极化性: 36.60315 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4