3-[(3R,4S)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 464133
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O4/c26-21(16-23-13-17-3-1-2-4-18(17)14-23)25-8-7-20(24-9-11-29-12-10-24)19(15-25)5-6-22(27)28/h1-4,19-20H,5-16H2,(H,27,28)/t19-,20+/m1/s1
• InChIKey: VRIQPESBTBKRJQ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8537846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0545115
• LogD (pH = 7.4): -2.2346067
• Log P: -2.209701
• 摩尔折射率: 110.6649 cm^3
• 极化性: 43.077557 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.02
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6