N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 682260
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCOC
• Canonical SMILES: COCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1
• InChIKey: YNJLMXLZMJJNJQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxypropyl)-3-pyrrolidinyl]-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.957247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.156844
• LogD (pH = 7.4): -2.7082949
• Log P: -1.4614775
• 摩尔折射率: 94.9505 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8