(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(2,3-dimethylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase编号: 626845
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c(c(ccc2)C)C)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-12-4-3-5-14(13(12)2)10-22-18(24)16-15-6-7-20(26-15)11-23(9-8-21)19(25)17(16)20/h3-5,15-17H,6-11,21H2,1-2H3,(H,22,24)/t15-,16-,17+,20-/m0/s1
• InChIKey: UNBYFNTXFUWVSE-LJCCNALRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(2,3-dimethylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(2,3-dimethylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-N-(2,3-dimethylbenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.551522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3635542
• LogD (pH = 7.4): -1.163846
• Log P: 0.5767013
• 摩尔折射率: 98.5066 cm^3
• 极化性: 38.41201 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.79
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5