(1R,5R)-6-(cyclopropylmethyl)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 717729
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H25N5O/c26-20(19-14-25(22-21-19)17-4-2-1-3-5-17)24-12-16-8-9-18(13-24)23(11-16)10-15-6-7-15/h1-5,14-16,18H,6-13H2/t16-,18-/m1/s1
• InChIKey: WIZBYTNXOSRGLC-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-phenyl-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53041387
• LogD (pH = 7.4): 1.1433034
• Log P: 2.5598142
• 摩尔折射率: 101.09 cm^3
• 极化性: 38.966076 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.15
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4