(1R,7S)-3-[(4-fluorophenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 363573
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(cc1)F)O2
• InChI: InChI=1S/C22H26FN3O3/c1-24-9-2-10-25(12-11-24)20(27)18-17-7-8-22(29-17)14-26(21(28)19(18)22)13-15-3-5-16(23)6-4-15/h3-8,17-19H,2,9-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: QPKHYPUOMMUKCI-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.841723
• LogD (pH = 7.4): -0.08489344
• Log P: 0.5701929
• 摩尔折射率: 107.3116 cm^3
• 极化性: 40.966564 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3