1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 443186
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(=O)N(Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccncc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H29N3O/c1-21(2)18-4-3-17(19(21)13-18)15-23-10-7-20(25)24(12-11-23)14-16-5-8-22-9-6-16/h3,5-6,8-9,18-19H,4,7,10-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: ARCRGCBRRPHGMA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2988614
• LogD (pH = 7.4): 0.42771134
• Log P: 1.9203181
• 摩尔折射率: 101.1101 cm^3
• 极化性: 39.206207 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4