(1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 434881
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nnnc3C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCn1nnnc1C
• InChI: InChI=1S/C18H23N7O2/c1-13-20-21-22-25(13)9-7-17(26)23-10-14-5-6-16(12-23)24(18(14)27)11-15-4-2-3-8-19-15/h2-4,8,14,16H,5-7,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: GOYGTTHIUQZYIY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.84054905
• LogD (pH = 7.4): -0.823103
• Log P: -0.8228757
• 摩尔折射率: 109.8531 cm^3
• 极化性: 37.136063 Å^3
• 极化表面积: 97.11 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: 6
• 质子供体: 0
• Log P: -1.12
• LOG S: -0.95
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5