1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 754676
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccc(cc2)C)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H27N3O2/c1-13-2-4-14(5-3-13)16-12-24(20(26)21(8-9-21)19(22)25)17-15-6-10-23(11-7-15)18(16)17/h2-5,15-18H,6-12H2,1H3,(H2,22,25)/t16-,17-,18-/m1/s1
• InChIKey: SIAUIIUXBSWBKQ-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.111664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1766078
• LogD (pH = 7.4): 0.5914101
• Log P: 1.5880241
• 摩尔折射率: 99.7884 cm^3
• 极化性: 38.90173 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3