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

• ChemBase编号: 660592
• 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)c3ccncc3)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)c1ccncc1
• InChI: InChI=1S/C19H26N4O2/c20-17-12-23(11-16(17)13-1-2-13)19(25)15-5-9-22(10-6-15)18(24)14-3-7-21-8-4-14/h3-4,7-8,13,15-17H,1-2,5-6,9-12,20H2/t16-,17+/m1/s1
• InChIKey: FBDNTNXGXBSBLT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1-isonicotinoylpiperidin-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): -3.3163996
• LogD (pH = 7.4): -2.3093517
• Log P: -0.33451054
• 摩尔折射率: 95.0506 cm^3
• 极化性: 36.76159 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: -0.75
• LOG S: -2.37
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3