(1R,3s,6r,8S)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 353410
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H29N3O2/c1-25-13-19(14-26-12-17-7-15-6-16(8-17)10-20(26)9-15)23(24-25)18-2-3-21-22(11-18)28-5-4-27-21/h2-3,11,13,15-17,20H,4-10,12,14H2,1H3/t15-,16+,17+,20-
• InChIKey: NPGDMQZMFMHFIX-LUCUAQJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0532624
• LogD (pH = 7.4): 2.8274562
• Log P: 3.6897335
• 摩尔折射率: 120.2749 cm^3
• 极化性: 43.7575 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.56
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3