N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 505275
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C1CC1)c1cc(nc(c1)C)C
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-13-8-16(9-14(2)21-13)24-10-17(15-5-6-15)18(11-24)22-19(25)12-23-7-3-4-20(23)26/h8-9,15,17-18H,3-7,10-12H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: JTXWLIAPZCCIPO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,6-dimethyl-4-pyridinyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.275342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.72244
• LogD (pH = 7.4): -1.4246242
• Log P: 0.18900345
• 摩尔折射率: 99.8322 cm^3
• 极化性: 38.27787 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: 1.74
• LOG S: -3.29
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5