N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 835236
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)c1cc(nc(c1)C)C
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-13-9-17(10-14(2)21-13)23-11-18(15-3-4-15)19(12-23)22-20(24)16-5-7-25-8-6-16/h9-10,15-16,18-19H,3-8,11-12H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: SPAWYTMTHXMRCK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,6-dimethyl-4-pyridinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.551398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6468303
• LogD (pH = 7.4): -0.34901422
• Log P: 1.2646135
• 摩尔折射率: 97.9874 cm^3
• 极化性: 37.75177 Å^3
• 极化表面积: 54.46 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: 2.38
• LOG S: -3.74
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4