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

• ChemBase编号: 575876
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1noc(c1)C)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-14-11-15(23-29-14)12-24(2)20(26)18-17-9-10-22(28-17)13-25(21(27)19(18)22)16-7-5-3-4-6-8-16/h9-11,16-19H,3-8,12-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: DCNZXNITWNZSSO-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.356512
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4098281
• LogD (pH = 7.4): 1.4098294
• Log P: 1.4098295
• 摩尔折射率: 107.8644 cm^3
• 极化性: 41.224594 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.02
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4