(1R,5S,6R,7S)-3-methyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 717375
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [C@@H]12[C@@]3(O[C@H]([C@@H]1c1nc(no1)CC1CCN(CC1)CCC)C=C3)CN(C2=O)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2
• InChI: InChI=1S/C20H28N4O3/c1-3-8-24-9-5-13(6-10-24)11-15-21-18(27-22-15)16-14-4-7-20(26-14)12-23(2)19(25)17(16)20/h4,7,13-14,16-17H,3,5-6,8-12H2,1-2H3/t14-,16-,17+,20-/m0/s1
• InChIKey: BTNXMVXMFNJUOK-REGYPHIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-methyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-methyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*,7R*,7aS*)-2-methyl-7-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.689775
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.244946
• LogD (pH = 7.4): -0.7990006
• Log P: 1.2117343
• 摩尔折射率: 102.621 cm^3
• 极化性: 38.8134 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5