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

• ChemBase编号: 596294
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-12-17(24-11-20-12)6-7-18(22)21-9-15(16(19)10-21)13-4-3-5-14(8-13)23-2/h3-5,8,11,15-16H,6-7,9-10,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AUOLROONYDLZKL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-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): -1.6711595
• LogD (pH = 7.4): -0.33517084
• Log P: 1.2252489
• 摩尔折射率: 94.8112 cm^3
• 极化性: 36.873108 Å^3
• 极化表面积: 68.45 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: 1.57
• LOG S: -3.06
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5