N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase编号: 226999
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: [nH]1c(nc2c1nccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCc1nc2c([nH]1)nccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N5O/c25-18(9-8-17-22-15-6-3-10-20-19(15)23-17)21-13-14-5-4-12-24-11-2-1-7-16(14)24/h3,6,10,14,16H,1-2,4-5,7-9,11-13H2,(H,21,25)(H,20,22,23)/t14-,16+/m0/s1
• InChIKey: DIUWVPAWFJFQPU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide

登记号

• PubChem SID: 164282909
• PubChem CID: 71754141

理论计算性质

• Acid pKa: 11.580803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1605375
• LogD (pH = 7.4): -0.8406213
• Log P: 1.2130513
• 摩尔折射率: 96.7996 cm^3
• 极化性: 38.30787 Å^3
• 极化表面积: 73.91 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