(1R,3s,6r,8S)-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 351269
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H27N3O3/c1-27-20-4-2-3-5-21(20)28-13-17-11-19(24-23-17)22(26)25-12-16-7-14-6-15(8-16)10-18(25)9-14/h2-5,11,14-16,18H,6-10,12-13H2,1H3,(H,23,24)/t14-,15+,16+,18-
• InChIKey: KNMHMYXTLBAMER-FIDQPZAXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 10.079414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0914147
• LogD (pH = 7.4): 3.0905416
• Log P: 3.091427
• 摩尔折射率: 106.7109 cm^3
• 极化性: 40.8451 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5