N-[(3R,4S)-4-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 595642
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [C@H]1([C@H](CN(C1)CCc1ncccc1)C(C)C)NC(=O)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)CCc1ccccn1)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)18-13-23(10-6-17-5-3-4-9-21-17)14-19(18)22-20(24)16-7-11-25-12-8-16/h3-5,9,15-16,18-19H,6-8,10-14H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: OFJPDOKJTGDJSX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.618369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3703941
• LogD (pH = 7.4): 0.35677525
• Log P: 1.6174365
• 摩尔折射率: 98.8979 cm^3
• 极化性: 38.944874 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6