(2S)-2-amino-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pentan-1-one

• ChemBase编号: 522646
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)[C@@H](N)CCC)CC2
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)N
• InChI: InChI=1S/C16H27N5O3S/c1-3-4-12(17)15(22)20-9-6-16(7-10-20)14-13(18-11-19-14)5-8-21(16)25(2,23)24/h11-12H,3-10,17H2,1-2H3,(H,18,19)/t12-/m0/s1
• InChIKey: DKFAYWNYOACGIE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pentan-1-one
• IUPAC传统名: (2S)-2-amino-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pentan-1-one
• 别名: ((1S)-1-{[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}butyl)amine

理论计算性质

JChem

• Acid pKa: 12.337871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7003403
• LogD (pH = 7.4): -2.6545367
• Log P: -1.5756612
• 摩尔折射率: 94.9437 cm^3
• 极化性: 37.728096 Å^3
• 极化表面积: 112.39 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.38
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3