8-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 713294
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C1(=O)OC2(CCN(C[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H29N3O2/c21-16-18-13-17(22-16)6-10-19(11-7-17)12-14-4-3-9-20-8-2-1-5-15(14)20/h14-15H,1-13H2,(H,18,21)/t14-,15+/m0/s1
• InChIKey: PFQFUOQTVOWHNA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.154388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.8757787
• LogD (pH = 7.4): -2.2365959
• Log P: 1.0308256
• 摩尔折射率: 86.3404 cm^3
• 极化性: 34.081226 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2