N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[1-(2-methoxyethyl)-1H-indol-3-yl]butanamide

• ChemBase编号: 227193
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H37N3O2/c1-30-17-16-28-19-21(22-10-2-3-12-24(22)28)8-6-13-25(29)26-18-20-9-7-15-27-14-5-4-11-23(20)27/h2-3,10,12,19-20,23H,4-9,11,13-18H2,1H3,(H,26,29)/t20-,23+/m0/s1
• InChIKey: PLWPDPZUFSROQM-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[1-(2-methoxyethyl)-1H-indol-3-yl]butanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[1-(2-methoxyethyl)indol-3-yl]butanamide

登记号

• PubChem SID: 164283103
• PubChem CID: 71754325

理论计算性质

• Acid pKa: 16.12345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25819632
• LogD (pH = 7.4): 1.5777816
• Log P: 3.6314242
• 摩尔折射率: 122.2957 cm^3
• 极化性: 48.75329 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 9
• 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