1-{5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 726282
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-14-7-8-16(11-19(14)25-10-9-23-21(25)27)20(26)24-12-17(18(22)13-24)15-5-3-2-4-6-15/h2-8,11,17-18H,9-10,12-13,22H2,1H3,(H,23,27)/t17-,18+/m1/s1
• InChIKey: BVPVOUNHGDENRT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-2-methylphenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5323457
• LogD (pH = 7.4): -0.21105169
• Log P: 1.3693873
• 摩尔折射率: 104.5821 cm^3
• 极化性: 39.80709 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.42
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3