N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 486065
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CCO)C(C)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-12(2)15-10-23(11-17(15)21-18(25)7-8-24)19-20-13(3)9-16(22-19)14-5-4-6-14/h9,12,14-15,17,24H,4-8,10-11H2,1-3H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: LJFNDFRTRREQCM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.261586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8679826
• LogD (pH = 7.4): 1.923652
• Log P: 1.9244112
• 摩尔折射率: 98.2079 cm^3
• 极化性: 37.525406 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.59
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6