(3R,4S)-4-(4-methoxyphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 414907
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H22N4O3/c1-26-15-5-3-14(4-6-15)17-12-23(13-18(17)21)20(25)19-8-7-16(27-19)11-24-10-2-9-22-24/h2-10,17-18H,11-13,21H2,1H3/t17-,18+/m1/s1
• InChIKey: YOBMIYPQDXQIHT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8977494
• LogD (pH = 7.4): -0.59346634
• Log P: 1.0104935
• 摩尔折射率: 112.2052 cm^3
• 极化性: 38.484577 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.64
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5