(1R,2R,6S,7S)-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 688255
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)Nc2c(c(c3n(cnn3)C)ccc2)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C19H23N5O2/c1-11-12(18-22-20-10-23(18)2)4-3-5-15(11)21-19(25)24-8-13-14(9-24)17-7-6-16(13)26-17/h3-5,10,13-14,16-17H,6-9H2,1-2H3,(H,21,25)/t13-,14+,16+,17-
• InChIKey: XPZVBYLCDSXXTQ-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.336147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0399245
• LogD (pH = 7.4): 1.0402389
• Log P: 1.0402433
• 摩尔折射率: 111.1169 cm^3
• 极化性: 37.479977 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2