(3R,4S)-1-[4-(morpholine-4-carbonyl)benzoyl]-4-phenylpyrrolidin-3-amine

• ChemBase编号: 775697
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c23-20-15-25(14-19(20)16-4-2-1-3-5-16)22(27)18-8-6-17(7-9-18)21(26)24-10-12-28-13-11-24/h1-9,19-20H,10-15,23H2/t19-,20+/m1/s1
• InChIKey: UJPUFZQABVSDDI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[4-(morpholine-4-carbonyl)benzoyl]-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[4-(morpholine-4-carbonyl)benzoyl]-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[4-(morpholin-4-ylcarbonyl)benzoyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7866571
• LogD (pH = 7.4): -0.46536314
• Log P: 1.1150758
• 摩尔折射率: 107.9039 cm^3
• 极化性: 41.079205 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.9
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3