(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 578727
• 分子式: C17H23NO3S2
• 平均质量: 353.49942
• 单一同位素质量: 353.1119356
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CSCCSC1
• InChI: InChI=1S/C17H23NO3S2/c1-21-14-4-2-3-12(7-14)15-8-18(9-16(15)17(19)20)13-10-22-5-6-23-11-13/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: VJPILBPNAVZNKF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4249866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4638653
• LogD (pH = 7.4): -0.4633473
• Log P: -0.46187142
• 摩尔折射率: 97.0042 cm^3
• 极化性: 37.9671 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4