1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-4-methoxy-4-(prop-2-en-1-yl)piperidine

• ChemBase编号: 704785
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C21H34N4O2/c1-6-8-21(27-5)9-11-25(12-10-21)20(26)17-14-24(4)13-16(17)19-15(3)22-18(7-2)23-19/h6,16-17H,1,7-14H2,2-5H3,(H,22,23)/t16-,17-/m0/s1
• InChIKey: CPPFRYXGKWTRJR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-4-methoxy-4-(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-4-methoxy-4-(prop-2-en-1-yl)piperidine
• 别名: 4-allyl-1-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-4-methoxypiperidine

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3681366
• LogD (pH = 7.4): -0.9729288
• Log P: 0.66082215
• 摩尔折射率: 108.6266 cm^3
• 极化性: 41.863266 Å^3
• 极化表面积: 61.46 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: 1.3
• LOG S: -3.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6