2-methoxy-2-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}propanamide

• ChemBase编号: 684857
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)C(OC)(C)C)c1ccccc1
• Canonical SMILES: COC(C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-19(2,25-3)18(24)21-17-15-11-22-9-10-23(12-15)14-20(17,13-22)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,24)
• InChIKey: VZVCQIBPPHKSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}propanamide
• 别名: 2-methoxy-2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.193337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7276742
• LogD (pH = 7.4): 0.03494265
• Log P: 1.2318332
• 摩尔折射率: 98.5841 cm^3
• 极化性: 38.876343 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4