1-{3-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 652538
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C(C)C)C(=O)CCN1C(=O)CCC1
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-13(2)15-11-24(19(26)7-10-23-9-4-5-18(23)25)12-16(15)22-17-6-8-20-14(3)21-17/h6,8,13,15-16H,4-5,7,9-12H2,1-3H3,(H,20,21,22)/t15-,16+/m1/s1
• InChIKey: JCEGKIOUOSJJNO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-isopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-(3-{(3S*,4R*)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.920177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.122266345
• LogD (pH = 7.4): 0.7561337
• Log P: 0.7968589
• 摩尔折射率: 101.5718 cm^3
• 极化性: 38.20281 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6