2-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase编号: 831611
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CN2C[C@@H]([C@@H](Nc3ncccn3)C2)C2CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-13-8-24(9-14(2)26-13)18(25)12-23-10-16(15-4-5-15)17(11-23)22-19-20-6-3-7-21-19/h3,6-7,13-17H,4-5,8-12H2,1-2H3,(H,20,21,22)/t13-,14+,16-,17+/m1/s1
• InChIKey: CYCCYPSRNLAIPW-WTTBNOFXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-pyrrolidinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.530092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4266027
• LogD (pH = 7.4): 0.24367915
• Log P: 0.64837384
• 摩尔折射率: 100.8239 cm^3
• 极化性: 38.557735 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5