(1S,5R)-6-propyl-3-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 770776
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H30N6O2/c1-2-9-24-16-6-3-13(18(24)26)10-23(11-16)19(27)17-12-25(22-21-17)15-7-4-14(20)5-8-15/h12-16H,2-11,20H2,1H3/t13-,14-,15+,16+/m0/s1
• InChIKey: XQSGEZYRACSIHP-CAOSSQGBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3811598
• LogD (pH = 7.4): -2.0944073
• Log P: 0.6467431
• 摩尔折射率: 112.9767 cm^3
• 极化性: 39.07942 Å^3
• 极化表面积: 97.35 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: -0.99
• LOG S: -2.4
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4