(2S,4R)-4-amino-N,N-diethyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 824358
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1)c1ccccc1)N)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(4-2)20(27)17-10-16(21)13-25(17)19(26)15-11-22-18(23-12-15)14-8-6-5-7-9-14/h5-9,11-12,16-17H,3-4,10,13,21H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HSKVOQQPZKDEKC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(2-phenylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1923068
• LogD (pH = 7.4): -0.85907704
• Log P: 0.88588005
• 摩尔折射率: 114.4643 cm^3
• 极化性: 40.230957 Å^3
• 极化表面积: 92.42 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: -0.28
• LOG S: -2.95
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5