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

• ChemBase编号: 695731
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)CCn2nnnc2)[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)CCn1cnnn1
• InChI: InChI=1S/C19H26N6O2/c1-27-18-6-3-15(4-7-18)10-23-11-16-2-5-17(13-23)25(12-16)19(26)8-9-24-14-20-21-22-24/h3-4,6-7,14,16-17H,2,5,8-13H2,1H3/t16-,17+/m0/s1
• InChIKey: RDACICWTEXLTBO-DLBZAZTESA-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-(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-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(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): -2.093091
• LogD (pH = 7.4): -0.3273078
• Log P: 0.69212484
• 摩尔折射率: 114.8815 cm^3
• 极化性: 39.05665 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: 1.32
• LOG S: -3.03
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6