2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 787055
• 分子式: C19H29N7O2S
• 平均质量: 419.54426
• 单一同位素质量: 419.2103442
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1nnnn1CC(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H29N7O2S/c1-13-8-25(9-14(2)28-13)10-17-21-22-23-26(17)12-19(27)24(3)11-18-20-15-6-4-5-7-16(15)29-18/h13-14H,4-12H2,1-3H3/t13-,14+
• InChIKey: CKMQTSKIIGQEMH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9547669
• LogD (pH = 7.4): 1.0145422
• Log P: 1.0153593
• 摩尔折射率: 123.1611 cm^3
• 极化性: 42.27715 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.91
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6