1-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 334940
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C(=O)C(C)C)CCC(NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2)C(C)C
• InChI: InChI=1S/C19H35N3O/c1-15(2)19(23)22-12-8-17(9-13-22)20-14-16-6-5-11-21-10-4-3-7-18(16)21/h15-18,20H,3-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: VJNAXWMEMMQVGG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 1-isobutyryl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7504597
• LogD (pH = 7.4): -1.7894351
• Log P: 1.7434409
• 摩尔折射率: 95.5996 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4