1-(2-aminoethyl)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 822657
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1nnn(c1)CCN)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C20H27N7O/c21-6-7-27-12-17(23-24-27)19(28)22-18-15-10-25-8-9-26(11-15)14-20(18,13-25)16-4-2-1-3-5-16/h1-5,12,15,18H,6-11,13-14,21H2,(H,22,28)
• InChIKey: YMBCMGVSBJDGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.826695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9637227
• LogD (pH = 7.4): -3.3580625
• Log P: -0.10555025
• 摩尔折射率: 118.4322 cm^3
• 极化性: 41.270348 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.39
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5