2-(3-methyl-4-{[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 818911
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H32N4O/c1-16-3-5-18(6-4-16)21-15-26(13-20-14-27(11-12-28)24-17(20)2)22-19-7-9-25(10-8-19)23(21)22/h3-6,14,19,21-23,28H,7-13,15H2,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: PKECWJZUAZJKPE-DNVJHFABSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5504559
• LogD (pH = 7.4): -0.3314171
• Log P: 2.2341707
• 摩尔折射率: 124.4774 cm^3
• 极化性: 43.684296 Å^3
• 极化表面积: 44.53 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: 1.92
• LOG S: -2.61
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5