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

• ChemBase编号: 775237
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H31N3O2/c1-19-14-18(23-17(19)22)7-11-20(12-8-18)13-15-5-4-10-21-9-3-2-6-16(15)21/h15-16H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: WZEKRIFNVPKCHG-JKSUJKDBSA-N

名称和登记号

名称

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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.641725
• LogD (pH = 7.4): -1.9730123
• Log P: 1.2545017
• 摩尔折射率: 91.2371 cm^3
• 极化性: 35.921352 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.57
• LOG S: -2.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2