(1R,2S,9R)-11-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 599642
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C(c1nnn(c1)C1CCNCC1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H28N6O2/c26-18-3-1-2-17-14-8-13(10-24(17)18)9-23(11-14)19(27)16-12-25(22-21-16)15-4-6-20-7-5-15/h12-15,17,20H,1-11H2/t13?,14?,17-/m0/s1
• InChIKey: XNCNMFWXYZYDDY-KVULBXGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)carbonyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9008486
• LogD (pH = 7.4): -3.2849517
• Log P: -0.67654437
• 摩尔折射率: 111.6228 cm^3
• 极化性: 38.362167 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.49
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2