(2S)-1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 825592
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)c1c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26N4O3/c21-16(25)15-2-1-3-24(15)18(27)14-10-22-19(23-17(14)26)20-7-11-4-12(8-20)6-13(5-11)9-20/h10-13,15H,1-9H2,(H2,21,25)(H,22,23,26)/t11?,12?,13?,15-,20?/m0/s1
• InChIKey: LSBLKSUSOGEJLI-FPPPDMRGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[2-(1-adamantyl)-4-hydroxypyrimidin-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.855108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.631295
• LogD (pH = 7.4): 2.6311502
• Log P: 2.6312983
• 摩尔折射率: 99.4506 cm^3
• 极化性: 37.880085 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 3