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

• ChemBase编号: 611755
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCc2cc(c(cc2)C)C)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13-3-4-15(11-14(13)2)6-9-23-19(25)17-16-5-7-21(27-16)12-24(10-8-22)20(26)18(17)21/h3-4,11,16-18H,5-10,12,22H2,1-2H3,(H,23,25)/t16-,17-,18+,21-/m0/s1
• InChIKey: MOJUGWOPQHRWSQ-UGNRZPKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[2-(3,4-dimethylphenyl)ethyl]-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-(3,4-dimethylphenyl)ethyl]-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-(3,4-dimethylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.754364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.074893
• LogD (pH = 7.4): -0.87518483
• Log P: 0.86536247
• 摩尔折射率: 103.2616 cm^3
• 极化性: 40.252316 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6