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

• ChemBase编号: 840481
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H]1N(C[C@H](C1)N)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1C[C@@H](CN1C)N)nc[nH]2
• InChI: InChI=1S/C19H30N6O2/c1-3-16(26)25-7-4-14-17(22-12-21-14)19(25)5-8-24(9-6-19)18(27)15-10-13(20)11-23(15)2/h12-13,15H,3-11,20H2,1-2H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: IIUGLYNCQQSQTP-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: (3S,5S)-1-methyl-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.350436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.469759
• LogD (pH = 7.4): -3.6912737
• Log P: -1.7272167
• 摩尔折射率: 102.6817 cm^3
• 极化性: 39.906948 Å^3
• 极化表面积: 98.56 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.53
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 2