4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 339366
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(=O)[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O3/c1-27-19-10-3-2-9-18(19)24-14-13-23(15-20(24)25)21(26)16-7-6-12-22-11-5-4-8-17(16)22/h2-3,9-10,16-17H,4-8,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: KVCIZDBMCAHNJS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.256088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7771095
• LogD (pH = 7.4): -0.17736983
• Log P: 1.4168854
• 摩尔折射率: 103.6158 cm^3
• 极化性: 40.378498 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3