1-acetyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 765782
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCN(C(=O)C)CC2)C1)C(C)C)c1nccnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCN(CC1)C(=O)C)c1cnccn1)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)16-11-24(18-10-20-6-7-21-18)12-17(16)22-19(26)15-4-8-23(9-5-15)14(3)25/h6-7,10,13,15-17H,4-5,8-9,11-12H2,1-3H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: PKCGGJWXNRNHSN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(3R,4S)-4-isopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(3R*,4S*)-4-isopropyl-1-(2-pyrazinyl)-3-pyrrolidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.292729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13478886
• LogD (pH = 7.4): 0.13489711
• Log P: 0.1348985
• 摩尔折射率: 100.01 cm^3
• 极化性: 38.278236 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4