N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 583136
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-12-16(13(2)22-21-12)9-23-10-17(14-3-4-14)18(11-23)20-19(24)15-5-7-25-8-6-15/h14-15,17-18H,3-11H2,1-2H3,(H,20,24)(H,21,22)/t17-,18+/m1/s1
• InChIKey: XAHZMXYMOQVCHE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1282978
• LogD (pH = 7.4): -0.36604658
• Log P: 0.6880139
• 摩尔折射率: 98.504 cm^3
• 极化性: 37.687866 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5