2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 759436
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N(CCn2cncc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C22H30N4O2/c1-17-14-26(15-18(2)28-17)22(12-19-6-4-5-7-20(19)13-22)21(27)24(3)10-11-25-9-8-23-16-25/h4-9,16-18H,10-15H2,1-3H3/t17-,18+
• InChIKey: VGRZBBJPXQYQTN-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(imidazol-1-yl)ethyl]-N-methyl-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23036227
• LogD (pH = 7.4): 1.9855467
• Log P: 2.1710758
• 摩尔折射率: 109.9281 cm^3
• 极化性: 42.64221 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.79
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5