9-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 534943
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: [C@H]1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C20H33N3O2/c1-21-15-20(8-7-18(21)24)9-13-23(14-10-20)19(25)16-5-4-12-22-11-3-2-6-17(16)22/h16-17H,2-15H2,1H3/t16-,17-/m1/s1
• InChIKey: HPRIDEYPEPYKTI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3371658
• LogD (pH = 7.4): -0.7351402
• Log P: 0.8542736
• 摩尔折射率: 98.8059 cm^3
• 极化性: 38.595695 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1