6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 478973
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C1(C2(C1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H39N3O/c1-23(2)19-6-5-18(20(23)15-19)17-26-11-7-24(8-12-26)16-21(24)22(28)27-10-4-9-25(3)13-14-27/h5,19-21H,4,6-17H2,1-3H3/t19-,20-,21?/m0/s1
• InChIKey: YLQFJIKUFTUGAG-AHTKWCMKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7806127
• LogD (pH = 7.4): -0.62938535
• Log P: 1.9735767
• 摩尔折射率: 116.3583 cm^3
• 极化性: 45.320377 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: 2.81
• LOG S: -1.62
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3