(2S)-2-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 819673
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)[C@H]1N(C(=O)N)CCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1C(=O)N)nc[nH]2
• InChI: InChI=1S/C19H30N6O2/c1-2-8-24-10-5-14-16(22-13-21-14)19(24)6-11-23(12-7-19)17(26)15-4-3-9-25(15)18(20)27/h13,15H,2-12H2,1H3,(H2,20,27)(H,21,22)/t15-/m0/s1
• InChIKey: IALJIQKEYPTPDB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.953877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9014266
• LogD (pH = 7.4): -1.3515421
• Log P: -0.62738836
• 摩尔折射率: 103.0287 cm^3
• 极化性: 39.450832 Å^3
• 极化表面积: 98.56 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: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.59
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 3