1'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 648720
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C[C@@H]1CCCN3[C@@H]1CCCC3)cccc2
• InChI: InChI=1S/C22H31N3O/c26-21-22(18-7-1-2-8-19(18)23-21)10-14-24(15-11-22)16-17-6-5-13-25-12-4-3-9-20(17)25/h1-2,7-8,17,20H,3-6,9-16H2,(H,23,26)/t17-,20+/m0/s1
• InChIKey: OLWNNQJNFBJPHR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.086549
• LogD (pH = 7.4): -0.5676038
• Log P: 2.8532512
• 摩尔折射率: 107.1678 cm^3
• 极化性: 41.136272 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2