[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 854331
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: n1c(cc(o1)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H31N3O/c1-14(2)17-11-16(22-19-17)13-20(3)12-15-7-6-10-21-9-5-4-8-18(15)21/h11,14-15,18H,4-10,12-13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: QCWPLYOCQBSIGR-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-(3-isopropyl-5-isoxazolyl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1953318
• LogD (pH = 7.4): 0.7178836
• Log P: 3.013178
• 摩尔折射率: 91.6956 cm^3
• 极化性: 35.448143 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.14
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5