N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 829886
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C21H28N2O3/c1-14-2-4-15(5-3-14)18-12-23(21(25)17-8-10-26-11-9-17)13-19(18)22-20(24)16-6-7-16/h2-5,16-19H,6-13H2,1H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: PXKWELHTGYPSRA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.621943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.714479
• LogD (pH = 7.4): 1.7144794
• Log P: 1.7144794
• 摩尔折射率: 99.922 cm^3
• 极化性: 38.799793 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4