(1R,5R)-6-(cyclobutylmethyl)-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 393012
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H26N6O/c27-20(18-7-2-1-6-17(18)19-21-23-24-22-19)26-12-15-8-9-16(13-26)25(11-15)10-14-4-3-5-14/h1-2,6-7,14-16H,3-5,8-13H2,(H,21,22,23,24)/t15-,16-/m1/s1
• InChIKey: ISQUJWFQULLAIP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.117396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16430667
• LogD (pH = 7.4): 0.18788905
• Log P: 0.18347135
• 摩尔折射率: 116.7065 cm^3
• 极化性: 39.941288 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4