[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](ethyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 700548
• 分子式: C19H37N3O
• 平均质量: 323.51658
• 单一同位素质量: 323.29366282
• SMILES: N12[C@@H]([C@H](CN(CCCN3CCOCC3)CC)CCC1)CCCC2
• Canonical SMILES: CCN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCN1CCOCC1
• InChI: InChI=1S/C19H37N3O/c1-2-20(9-6-10-21-13-15-23-16-14-21)17-18-7-5-12-22-11-4-3-8-19(18)22/h18-19H,2-17H2,1H3/t18-,19+/m0/s1
• InChIKey: XMCUUFJJPPTFEY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](ethyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](ethyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-ethyl-3-morpholin-4-yl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.042426
• LogD (pH = 7.4): -1.6066171
• Log P: 1.846178
• 摩尔折射率: 98.6782 cm^3
• 极化性: 38.8257 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.82
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7