(3S,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 511042
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1)C
• InChI: InChI=1S/C17H22N4O3/c1-10-7-12(15-11(2)19-24-16(15)18-10)17(23)21-8-13(14(22)9-21)20-5-3-4-6-20/h7,13-14,22H,3-6,8-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: VRROFYBXWYPIKZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9973466
• LogD (pH = 7.4): -1.2276973
• Log P: -0.25045934
• 摩尔折射率: 88.902 cm^3
• 极化性: 34.095802 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.08
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2