N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-cyclopropylquinoline-4-carboxamide

• ChemBase编号: 221237
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(cc(nc2c1cccc2)C1CC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)C1CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29N3O/c27-23(24-15-17-6-5-13-26-12-4-3-9-22(17)26)19-14-21(16-10-11-16)25-20-8-2-1-7-18(19)20/h1-2,7-8,14,16-17,22H,3-6,9-13,15H2,(H,24,27)/t17-,22+/m0/s1
• InChIKey: DYLSVCHEFVUGFZ-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-cyclopropylquinoline-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-cyclopropylquinoline-4-carboxamide

登记号

• PubChem SID: 164277147
• PubChem CID: 42507386

理论计算性质

• Acid pKa: 15.053133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19232042
• LogD (pH = 7.4): 1.5437093
• Log P: 3.55548
• 摩尔折射率: 107.9276 cm^3
• 极化性: 43.015957 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 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