N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 520978
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)C
• InChI: InChI=1S/C21H31N3O3/c1-15-5-8-19(16(2)11-15)27-10-4-9-23(3)21(26)14-24-13-18-7-6-17(22-18)12-20(24)25/h5,8,11,17-18,22H,4,6-7,9-10,12-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: UQAUDXWOEIVEFK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.509857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8440552
• LogD (pH = 7.4): -1.0234227
• Log P: 1.3655787
• 摩尔折射率: 105.2056 cm^3
• 极化性: 40.963924 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7