(1S,2S,9S)-6-oxo-N-[3-(prop-2-en-1-yloxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 862580
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(OCC=C)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C21H27N3O3/c1-2-9-27-18-6-3-5-17(11-18)22-21(26)23-12-15-10-16(14-23)19-7-4-8-20(25)24(19)13-15/h2-3,5-6,11,15-16,19H,1,4,7-10,12-14H2,(H,22,26)/t15?,16?,19-/m0/s1
• InChIKey: POVVIBMQFZHSTN-RJYAGPCLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-6-oxo-N-[3-(prop-2-en-1-yloxy)phenyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-6-oxo-N-[3-(prop-2-en-1-yloxy)phenyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-[3-(allyloxy)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8739655
• LogD (pH = 7.4): 1.8739649
• Log P: 1.873966
• 摩尔折射率: 104.6652 cm^3
• 极化性: 39.747658 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4