1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 385951
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N1C[C@@H](O[C@@H](C1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O2/c1-16-12-26(13-17(2)29-16)21(28)8-5-10-27-20(22-23-24-27)15-25-11-9-18-6-3-4-7-19(18)14-25/h3-4,6-7,16-17H,5,8-15H2,1-2H3/t16-,17+
• InChIKey: ALNKARIOKJSPPI-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-1-one
• 别名: 2-[(1-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.063810445
• LogD (pH = 7.4): 1.2604628
• Log P: 1.390353
• 摩尔折射率: 124.3932 cm^3
• 极化性: 42.668446 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.24
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6