N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 794426
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H26N4O/c24-19(14-2-1-3-14)22-17-10-23(9-15(17)12-4-5-12)18-8-16(13-6-7-13)20-11-21-18/h8,11-15,17H,1-7,9-10H2,(H,22,24)/t15-,17+/m1/s1
• InChIKey: XLCXQPFAHPFZFB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(6-cyclopropyl-4-pyrimidinyl)-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.261878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2926092
• LogD (pH = 7.4): 2.5992296
• Log P: 2.6050181
• 摩尔折射率: 93.1793 cm^3
• 极化性: 35.515697 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: 2.52
• LOG S: -3.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5