(1R,9aR)-1-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 437507
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C)c1ccncc1
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H27N5O2/c1-23(13-17-21-18(22-26-17)15-6-9-20-10-7-15)14-19(25)8-4-12-24-11-3-2-5-16(19)24/h6-7,9-10,16,25H,2-5,8,11-14H2,1H3/t16-,19-/m1/s1
• InChIKey: NOHIQBXZGKSSKP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6286924
• LogD (pH = 7.4): -0.6414104
• Log P: 1.4194616
• 摩尔折射率: 111.0224 cm^3
• 极化性: 39.134075 Å^3
• 极化表面积: 78.52 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.84
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5