N-[(3R,4S)-4-cyclopropyl-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 784155
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-15-9-16(25-21-15)10-22-11-17(13-3-4-13)18(12-22)20-19(23)14-5-7-24-8-6-14/h9,13-14,17-18H,2-8,10-12H2,1H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: GRFIHNIMJCICAE-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0711675
• LogD (pH = 7.4): 0.6506047
• Log P: 1.169351
• 摩尔折射率: 95.6133 cm^3
• 极化性: 36.955887 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.17
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6