2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-N-cyclopropylbenzamide

• ChemBase编号: 350869
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(c1c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1)NC1CC1
• Canonical SMILES: O=C(c1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)NC1CC1
• InChI: InChI=1S/C20H28N2O2/c23-20(21-16-10-11-16)17-7-1-2-9-19(17)24-14-15-6-5-13-22-12-4-3-8-18(15)22/h1-2,7,9,15-16,18H,3-6,8,10-14H2,(H,21,23)/t15-,18+/m0/s1
• InChIKey: CDMVOUABEYOPIL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-N-cyclopropylbenzamide
• IUPAC传统名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-N-cyclopropylbenzamide
• 别名: N-cyclopropyl-2-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.250034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5645327
• LogD (pH = 7.4): 0.7915637
• Log P: 2.7945523
• 摩尔折射率: 95.69 cm^3
• 极化性: 37.117832 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5