N-[(3R,4S)-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 411257
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)C)C(C)C)c1ncc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccc(cn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-14(2)17-12-24(13-18(17)22-15(3)25)19-8-7-16(11-21-19)20(26)23-9-5-4-6-10-23/h7-8,11,14,17-18H,4-6,9-10,12-13H2,1-3H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: LBCHJGBZPJCVRI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[5-(1-piperidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.150722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7033776
• LogD (pH = 7.4): 1.7862355
• Log P: 1.7874093
• 摩尔折射率: 103.1832 cm^3
• 极化性: 38.941666 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4