(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 637309
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@]12(CN(C(=O)c3c(nc(nc3)N(C)C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnc(nc1C)N(C)C)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-11-13(7-18-16(19-11)20(2)3)14(23)22-8-12-5-6-21(4)9-17(12,10-22)15(24)25/h7,12H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,17-/m0/s1
• InChIKey: XZXFQDUIDFJWEK-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2706628
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8071449
• LogD (pH = 7.4): -2.8104115
• Log P: -2.805681
• 摩尔折射率: 94.9296 cm^3
• 极化性: 35.18555 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.13
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3