1-[(2S)-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 360726
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(=O)(N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)[C@@H]1CCCN1C(=O)C)C
• InChI: InChI=1S/C24H30N4O2/c1-16-7-4-8-19(13-16)21-14-25-17(2)26-23(21)20-9-5-11-27(15-20)24(30)22-10-6-12-28(22)18(3)29/h4,7-8,13-14,20,22H,5-6,9-12,15H2,1-3H3/t20?,22-/m0/s1
• InChIKey: SJBJWNWWXIMQEZ-IAXKEJLGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-1-yl]ethanone
• 别名: 4-[1-(1-acetyl-L-prolyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5485132
• LogD (pH = 7.4): 2.5486379
• Log P: 2.5486393
• 摩尔折射率: 116.9456 cm^3
• 极化性: 46.077374 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3