N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 378491
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(Cc2c(nccc2)N)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1N
• InChI: InChI=1S/C19H28N4O2/c20-18-15(2-1-7-21-18)10-23-11-16(13-3-4-13)17(12-23)22-19(24)14-5-8-25-9-6-14/h1-2,7,13-14,16-17H,3-6,8-12H2,(H2,20,21)(H,22,24)/t16-,17+/m1/s1
• InChIKey: LFUUUMZVCWLECG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.931761
• LogD (pH = 7.4): -0.122181
• Log P: 0.6007576
• 摩尔折射率: 97.9324 cm^3
• 极化性: 37.59341 Å^3
• 极化表面积: 80.48 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5