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

• ChemBase编号: 404545
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c20-17-12-22(11-16(17)13-1-2-13)19(24)15-5-3-14(4-6-15)18(23)21-7-9-25-10-8-21/h3-6,13,16-17H,1-2,7-12,20H2/t16-,17+/m1/s1
• InChIKey: CKHROKNIPZOLDY-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7298408
• LogD (pH = 7.4): -1.7253429
• Log P: 0.24913369
• 摩尔折射率: 95.1563 cm^3
• 极化性: 36.29909 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: -1.38
• LOG S: -1.84
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3