1-(2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 660327
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: N1(C(=O)CCC1)CCC1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H37N3O/c25-21-7-4-13-24(21)16-10-18-8-14-22(15-9-18)17-19-5-3-12-23-11-2-1-6-20(19)23/h18-20H,1-17H2/t19-,20+/m0/s1
• InChIKey: XYFQIOWZVWYMII-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6312692
• LogD (pH = 7.4): -1.4560132
• Log P: 1.9371854
• 摩尔折射率: 104.0842 cm^3
• 极化性: 40.75979 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.49
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5