N-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 816990
• 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)CN1C(=O)CCCC1)C(C)C)c1cc(ncc1)C
• Canonical SMILES: O=C(CN1CCCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)17-11-24(16-7-8-21-15(3)10-16)12-18(17)22-19(25)13-23-9-5-4-6-20(23)26/h7-8,10,14,17-18H,4-6,9,11-13H2,1-3H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: LHOXINBUCIFFFJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methylpyridin-4-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methyl-4-pyridinyl)-3-pyrrolidinyl]-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.338927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4819882
• LogD (pH = 7.4): -0.28606424
• Log P: 0.96592784
• 摩尔折射率: 101.6439 cm^3
• 极化性: 39.07697 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5