1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 757168
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C18H24N4O2/c1-21-14(9-10-20-21)5-8-18(23)22-11-16(17(19)12-22)13-3-6-15(24-2)7-4-13/h3-4,6-7,9-10,16-17H,5,8,11-12,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: SKJYLWLBXXEKEP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4137454
• LogD (pH = 7.4): -1.1097414
• Log P: 0.49460033
• 摩尔折射率: 104.0081 cm^3
• 极化性: 35.903522 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5