(3R,4S)-4-cyclopropyl-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 584518
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)C2CCN(C(=O)c3ncccc3)CC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H26N4O2/c20-16-12-23(11-15(16)13-4-5-13)18(24)14-6-9-22(10-7-14)19(25)17-3-1-2-8-21-17/h1-3,8,13-16H,4-7,9-12,20H2/t15-,16+/m1/s1
• InChIKey: NIQYZDAZVCXELY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.927693
• LogD (pH = 7.4): -1.9234654
• Log P: 0.05133978
• 摩尔折射率: 94.6786 cm^3
• 极化性: 36.76712 Å^3
• 极化表面积: 79.53 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: -0.37
• LOG S: -2.69
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3