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

• ChemBase编号: 499753
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C12C(C(=O)N3CCC(CC3)O)[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)N1CCC(CC1)O
• InChI: InChI=1S/C22H26N2O5/c1-28-16-4-2-3-14(11-16)12-24-13-22-8-5-17(29-22)18(19(22)21(24)27)20(26)23-9-6-15(25)7-10-23/h2-5,8,11,15,17-19,25H,6-7,9-10,12-13H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: ZZLMBBOQSVMEKL-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31920022
• LogD (pH = 7.4): -0.31920004
• Log P: -0.31920004
• 摩尔折射率: 106.3672 cm^3
• 极化性: 41.081753 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.07
• LOG S: -2.94
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4