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

• ChemBase编号: 724445
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C22H29N3O4/c1-23(2)10-11-24(3)20(26)18-17-8-9-22(29-17)14-25(21(27)19(18)22)13-15-6-5-7-16(12-15)28-4/h5-9,12,17-19H,10-11,13-14H2,1-4H3/t17-,18?,19?,22-/m0/s1
• InChIKey: MSGXJYKWCNGJAS-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354773
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.473682
• LogD (pH = 7.4): -0.71844053
• Log P: 0.3813849
• 摩尔折射率: 110.662 cm^3
• 极化性: 42.687458 Å^3
• 极化表面积: 62.32 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: 1.27
• LOG S: -2.84
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7