N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 652485
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCOC)(CC1)Cn1nccc1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H28N4O2/c1-24-10-9-21-11-15(14-3-4-14)16(12-21)20-17(23)18(5-6-18)13-22-8-2-7-19-22/h2,7-8,14-16H,3-6,9-13H2,1H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: RFIWRNIWGCJXCC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.416117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0780637
• LogD (pH = 7.4): -0.33535963
• Log P: 0.83516634
• 摩尔折射率: 103.1306 cm^3
• 极化性: 36.00935 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8