N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 439325
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)14-6-7-21-16(23-14)24-8-12(10-4-5-10)13(9-24)22-15(25)11-2-1-3-11/h6-7,10-13H,1-5,8-9H2,(H,22,25)/t12-,13+/m1/s1
• InChIKey: WTEYRLKKGOQLLQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.648757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0413954
• LogD (pH = 7.4): 3.0418727
• Log P: 3.0418792
• 摩尔折射率: 86.4228 cm^3
• 极化性: 31.98157 Å^3
• 极化表面积: 58.12 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: 2.67
• LOG S: -4.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5