N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 408755
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(onc1C)C)CN1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H31N3O3/c1-4-5-16-10-22(11-17-13(2)21-25-14(17)3)12-18(16)20-19(23)15-6-8-24-9-7-15/h15-16,18H,4-12H2,1-3H3,(H,20,23)/t16-,18-/m0/s1
• InChIKey: KJXJMZMUQZZAJW-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1705023
• LogD (pH = 7.4): 0.6003125
• Log P: 1.3696508
• 摩尔折射率: 98.1132 cm^3
• 极化性: 37.60095 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: 1.14
• LOG S: -2.72
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6