2-[(3R,4S)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-methylacetamide

• ChemBase编号: 850467
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C[C@@H]([C@@H](Nc2nc(C3CCCC3)ccn2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H29N5O/c1-20-18(25)12-24-10-15(13-6-7-13)17(11-24)23-19-21-9-8-16(22-19)14-4-2-3-5-14/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,20,25)(H,21,22,23)/t15-,17+/m1/s1
• InChIKey: ILOWJXIFLSRSRF-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-methylacetamide
• 别名: 2-{(3R*,4S*)-3-[(4-cyclopentyl-2-pyrimidinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.512359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37947956
• LogD (pH = 7.4): 1.2577175
• Log P: 1.6103519
• 摩尔折射率: 99.2078 cm^3
• 极化性: 37.773975 Å^3
• 极化表面积: 70.15 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: 2.79
• LOG S: -4.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6