3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 644489
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nc(ccn1)NCC)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CCNc1ccnc(n1)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-19-16-5-7-20-18(21-16)23-8-6-15(22-9-11-26-12-10-22)14(13-23)3-4-17(24)25/h5,7,14-15H,2-4,6,8-13H2,1H3,(H,24,25)(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: NFTYWSFNXXIHMF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[4-(ethylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6234736
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2801914
• LogD (pH = 7.4): -1.3203479
• Log P: -1.3264652
• 摩尔折射率: 102.1622 cm^3
• 极化性: 37.909397 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.81
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7