N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(diphenylmethyl)azetidine-3-carboxamide

• ChemBase编号: 227024
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: N1(CC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CN(C1)C(c1ccccc1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H35N3O/c31-27(28-18-23-14-9-17-29-16-8-7-15-25(23)29)24-19-30(20-24)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,10-13,23-26H,7-9,14-20H2,(H,28,31)/t23-,25+/m0/s1
• InChIKey: ZFWMBYGLLMRXMA-UKILVPOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(diphenylmethyl)azetidine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(diphenylmethyl)azetidine-3-carboxamide

登记号

• PubChem SID: 164282934
• PubChem CID: 71754165

理论计算性质

• Acid pKa: 15.973939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8309236
• LogD (pH = 7.4): 1.2569839
• Log P: 4.0505013
• 摩尔折射率: 126.4568 cm^3
• 极化性: 49.659252 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 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