(1S,2Z,5R)-6,6-dimethyl-2-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)bicyclo[3.1.0]hexan-3-one

• ChemBase编号: 198592
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCCN1CCOCC1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCCN1CCOCC1
• InChI: InChI=1S/C17H28N2O2/c1-12(15-14(20)11-13-16(15)17(13,2)3)18-5-4-6-19-7-9-21-10-8-19/h13,16,18H,4-11H2,1-3H3/b15-12+/t13-,16-/m1/s1
• InChIKey: SEPHTEPBLLALDK-FZYIGOSPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-6,6-dimethyl-2-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)bicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-6,6-dimethyl-2-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)bicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164254502
• PubChem CID: 16399205

理论计算性质

• Acid pKa: 19.539501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5520759
• LogD (pH = 7.4): 0.7609923
• Log P: 0.88517326
• 摩尔折射率: 85.9299 cm^3
• 极化性: 33.038517 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds