2-methoxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methylpropanamide

• ChemBase编号: 500624
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-13(2)16-11-22(10-14-9-15(24-5)7-8-20-14)12-17(16)21-18(23)19(3,4)25-6/h7-9,13,16-17H,10-12H2,1-6H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: MCYWYQQSOVQWOA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(4-methoxy-2-pyridinyl)methyl]-3-pyrrolidinyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.8305855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14167048
• LogD (pH = 7.4): 1.4862899
• Log P: 1.6291554
• 摩尔折射率: 97.5716 cm^3
• 极化性: 38.583054 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7