(1R,9aR)-1-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 605590
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(C(=O)c2occc2)CCC1)O
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O3/c24-19(17-6-3-15-26-17)23-12-5-9-21(13-14-23)16-20(25)8-4-11-22-10-2-1-7-18(20)22/h3,6,15,18,25H,1-2,4-5,7-14,16H2/t18-,20-/m1/s1
• InChIKey: YLSYNKMLCPSGME-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.830467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.937325
• LogD (pH = 7.4): -1.4140942
• Log P: 0.86657315
• 摩尔折射率: 101.4606 cm^3
• 极化性: 39.152466 Å^3
• 极化表面积: 60.16 Å^2