[(2S,6S)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 707611
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-8-23-9-16(14(2)21-23)19(25)22-10-17-15-6-4-5-7-18(15)26-13-20(17,11-22)12-24/h4-7,9,17,24H,3,8,10-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: IOMTZGLYTXBPNP-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(3-methyl-1-propylpyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1565763
• LogD (pH = 7.4): 1.1567086
• Log P: 1.1567103
• 摩尔折射率: 110.4259 cm^3
• 极化性: 37.67528 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4