(3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 429919
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(ccs1)C)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1sccc1C)C
• InChI: InChI=1S/C14H21NO2S/c1-9(2)11-6-15(7-12(11)14(16)17)8-13-10(3)4-5-18-13/h4-5,9,11-12H,6-8H2,1-3H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: GVFDKBLEBMDTPM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2647996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47132775
• LogD (pH = 7.4): 0.49110746
• Log P: 0.4908655
• 摩尔折射率: 73.7799 cm^3
• 极化性: 28.625364 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4