6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 788817
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: Cn1c(CCNC(=O)C2CC32CCN(CC3)CC2=CC[C@H]3C[C@@H]2C3(C)C)nc2c1cccc2
• InChI: InChI=1S/C28H38N4O/c1-27(2)20-9-8-19(21(27)16-20)18-32-14-11-28(12-15-32)17-22(28)26(33)29-13-10-25-30-23-6-4-5-7-24(23)31(25)3/h4-8,20-22H,9-18H2,1-3H3,(H,29,33)/t20-,21-,22?/m0/s1
• InChIKey: QCVVJAYQIIDUBC-LGTSYYJHSA-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}-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.698838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13009666
• LogD (pH = 7.4): 1.4367715
• Log P: 3.3874078
• 摩尔折射率: 132.9923 cm^3
• 极化性: 52.852013 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6