N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 853765
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(csc1C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1csc(n1)C
• InChI: InChI=1S/C18H23N3O2S/c1-12(22)19-18-10-21(8-15-11-24-13(2)20-15)9-17(18)14-4-6-16(23-3)7-5-14/h4-7,11,17-18H,8-10H2,1-3H3,(H,19,22)/t17-,18+/m0/s1
• InChIKey: NRVSNSOJIJKSBS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.234149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4353682
• LogD (pH = 7.4): 1.0152017
• Log P: 1.2034929
• 摩尔折射率: 94.6624 cm^3
• 极化性: 36.873447 Å^3
• 极化表面积: 54.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 54.46 Å^2