(1R,7S)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 581648
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: C12C(C(=O)N(Cc3nc(no3)C)C)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C21H29N5O4/c1-14-22-16(30-23-14)12-24(2)19(27)17-15-6-7-21(29-15)13-26(20(28)18(17)21)11-10-25-8-4-3-5-9-25/h6-7,15,17-18H,3-5,8-13H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: SLJHXAJWCVPYGJ-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxo-2-(2-piperidin-1-ylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.366806
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9733784
• LogD (pH = 7.4): -1.1816723
• Log P: -0.24733205
• 摩尔折射率: 110.9083 cm^3
• 极化性: 41.91391 Å^3
• 极化表面积: 92.01 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: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.58
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6