(1R,5S,6R)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 398399
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCC1=CCCCC1)CN(C2)Cc1n(ccn1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1nccn1C)NCCC1=CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-22-10-9-20-17(22)13-23-11-15-16(12-23)18(15)19(24)21-8-7-14-5-3-2-4-6-14/h5,9-10,15-16,18H,2-4,6-8,11-13H2,1H3,(H,21,24)/t15-,16+,18+
• InChIKey: VEOGRGZXIAYIRY-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2-cyclohex-1-en-1-ylethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.55
• LOG S: -2.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 96.092 cm^3
• 极化性: 36.831223 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.805974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6475301
• LogD (pH = 7.4): 0.7868111
• Log P: 1.0352603