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

• ChemBase编号: 757534
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H21N3O2/c20-16(21)15-9-19(8-14-11-5-18-6-12(11)14)7-13(15)10-1-3-17-4-2-10/h1-4,11-15,18H,5-9H2,(H,20,21)/t11-,12+,13-,14+,15+/m0/s1
• InChIKey: CHLGIPKBSMIHAA-XPABHHOTSA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.205006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.239474
• LogD (pH = 7.4): -5.4008718
• Log P: -2.9777837
• 摩尔折射率: 78.9381 cm^3
• 极化性: 31.06498 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4