N-[(3R,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 377550
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)C)C2CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-12(24)20-16-11-23(10-15(16)13-2-3-13)18-19-7-4-17(21-18)22-8-5-14(25)6-9-22/h4,7,13-16,25H,2-3,5-6,8-11H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: IUGIWSBMSMIOOT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.954084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5788665
• LogD (pH = 7.4): 0.45859465
• Log P: 0.5743764
• 摩尔折射率: 97.2873 cm^3
• 极化性: 36.26722 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4