(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 375491
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@H](c2cc(OC)ccc2)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H24N2O3/c1-23-12-4-2-3-11(5-12)15-8-20(10-17(15)18(21)22)9-16-13-6-19-7-14(13)16/h2-5,13-17,19H,6-10H2,1H3,(H,21,22)/t13-,14+,15-,16+,17+/m0/s1
• InChIKey: DYNDGDCUKWAFOS-DMRKSPOLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3803115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.150735
• LogD (pH = 7.4): -4.383088
• Log P: -1.9220217
• 摩尔折射率: 87.5582 cm^3
• 极化性: 34.48029 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.64
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5