(1S,5R)-6-benzyl-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 330334
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1nn(cn1)CCCN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCn1cnnn1
• InChI: InChI=1S/C18H26N6/c1-2-5-16(6-3-1)12-23-13-17-7-8-18(23)14-22(11-17)9-4-10-24-15-19-20-21-24/h1-3,5-6,15,17-18H,4,7-14H2/t17-,18+/m0/s1
• InChIKey: GJYVAOXRKXPGEV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[3-(1H-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9138025
• LogD (pH = 7.4): -0.74660814
• Log P: 1.5729948
• 摩尔折射率: 108.9032 cm^3
• 极化性: 36.756935 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.81
• LOG S: -2.12
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6