1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 684088
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H29N5O2/c1-15-22-20(24-23-15)9-10-21(27)26-13-17-3-6-18(26)14-25(12-17)11-16-4-7-19(28-2)8-5-16/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3,(H,22,23,24)/t17-,18+/m0/s1
• InChIKey: UAJUVPRRXTYFLN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.20173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0523233
• LogD (pH = 7.4): 0.72983044
• Log P: 1.4331535
• 摩尔折射率: 109.4408 cm^3
• 极化性: 41.663456 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6