N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 228221
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C(C)C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30ClN3O/c1-15(2)26-20-9-8-18(23)12-17(20)13-21(26)22(27)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,12-13,15-16,19H,3-7,10-11,14H2,1-2H3,(H,24,27)/t16-,19+/m0/s1
• InChIKey: FZSCFDQMLPKAEE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-isopropylindole-2-carboxamide

登记号

• PubChem SID: 164284131
• PubChem CID: 71755336

理论计算性质

• Acid pKa: 15.873285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.72783226
• LogD (pH = 7.4): 2.0320592
• Log P: 4.106526
• 摩尔折射率: 111.8485 cm^3
• 极化性: 44.168148 Å^3
• 极化表面积: 37.27 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