(1R,7S)-3-[(3-methoxyphenyl)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: 778940
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H29N3O4/c1-24-9-4-10-25(12-11-24)21(27)19-18-7-8-23(30-18)15-26(22(28)20(19)23)14-16-5-3-6-17(13-16)29-2/h3,5-8,13,18-20H,4,9-12,14-15H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: XAZNPQAJTJXJBZ-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-(3-methoxybenzyl)-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: 16.350296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1420963
• LogD (pH = 7.4): -0.38526663
• Log P: 0.2698197
• 摩尔折射率: 113.5584 cm^3
• 极化性: 43.802383 Å^3
• 极化表面积: 62.32 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: 1.87
• LOG S: -3.25
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4