(1R,5S,6S)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 822736
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC1[C@@H]2C=C[C@H](C1)C2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)CC1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C20H31N3O/c1-21-5-2-6-23(8-7-21)20(24)19-17-12-22(13-18(17)19)11-16-10-14-3-4-15(16)9-14/h3-4,14-19H,2,5-13H2,1H3/t14-,15+,16?,17-,18+,19+/m0/s1
• InChIKey: BXEGTNMCLZETGQ-WXTATXGBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6S*)-3-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.2830153
• LogD (pH = 7.4): -2.8045115
• Log P: 0.6059566
• 摩尔折射率: 98.3957 cm^3
• 极化性: 37.944614 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3