N-[(3R,4S)-4-cyclopropyl-1-(3-phenylpropyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 825896
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCCc1ccccc1)NC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-22(19-10-13-26-14-11-19)23-21-16-24(15-20(21)18-8-9-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-21H,4,7-16H2,(H,23,25)/t20-,21+/m1/s1
• InChIKey: RYTGHBKPHPULBR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5382976
• LogD (pH = 7.4): 0.8918257
• Log P: 2.7861283
• 摩尔折射率: 104.4314 cm^3
• 极化性: 40.961792 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7