methyl (2S,3R)-3-methyl-2-[({1'-methyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}carbonyl)amino]pentanoate

• ChemBase编号: 221624
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C12(N(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)CCc3c1[nH]cn3)CCN(CC2)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C31CCN(CC3)C)[nH]cn2)C
• InChI: InChI=1S/C19H31N5O3/c1-5-13(2)15(17(25)27-4)22-18(26)24-9-6-14-16(21-12-20-14)19(24)7-10-23(3)11-8-19/h12-13,15H,5-11H2,1-4H3,(H,20,21)(H,22,26)/t13-,15+/m1/s1
• InChIKey: HLJJWFFNXRCPQQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-3-methyl-2-[({1'-methyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}carbonyl)amino]pentanoate
• IUPAC传统名: methyl (2S,3R)-3-methyl-2-({1'-methyl-6,7-dihydro-3H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}carbonylamino)pentanoate

登记号

• PubChem SID: 164277534
• PubChem CID: 29147839

理论计算性质

• Acid pKa: 12.144687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.513039
• LogD (pH = 7.4): -0.44164115
• Log P: 0.37819082
• 摩尔折射率: 102.2943 cm^3
• 极化性: 39.813725 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds