1-(oxan-4-ylmethyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 314587
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: [C@H]1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C27H33N3O4/c31-26-18-30(27(32)25-13-24(25)22-6-2-1-3-7-22)17-23(34-19-21-5-4-10-28-14-21)16-29(26)15-20-8-11-33-12-9-20/h1-7,10,14,20,23-25H,8-9,11-13,15-19H2/t23?,24-,25+/m0/s1
• InChIKey: XVLXDMFSVKTZPN-NCPLZGKYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445541
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4457824
• LogD (pH = 7.4): 1.5051048
• Log P: 1.5059301
• 摩尔折射率: 128.4962 cm^3
• 极化性: 50.104664 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.33
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7