N-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]phenyl}-N-methylmethanesulfonamide

• ChemBase编号: 500213
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N(c1ccc(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)c1ccc(cc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N2O3S/c1-19(24(2,21)22)16-8-10-17(11-9-16)23-14-15-6-5-13-20-12-4-3-7-18(15)20/h8-11,15,18H,3-7,12-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: FJJZGIKUXNYPKC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]phenyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]phenyl}-N-methylmethanesulfonamide
• 别名: N-methyl-N-{4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]phenyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5402796
• LogD (pH = 7.4): -0.27611527
• Log P: 1.8514866
• 摩尔折射率: 96.0836 cm^3
• 极化性: 38.475754 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4