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

• ChemBase编号: 552680
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1nn(c(n1)C)CCC(=O)N1[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)CCn1nnnc1C
• InChI: InChI=1S/C20H28N6O2/c1-15-21-22-23-26(15)10-9-20(27)25-13-17-3-6-18(25)14-24(12-17)11-16-4-7-19(28-2)8-5-16/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: NVNPKAHKQHISOX-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-1,2,3,4-tetrazol-1-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-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9700269
• LogD (pH = 7.4): -0.20424305
• Log P: 0.8151896
• 摩尔折射率: 119.3222 cm^3
• 极化性: 40.815228 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.9
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6