(3R,4R)-3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-4-ol

• ChemBase编号: 684747
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [C@@H]1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)O
• InChI: InChI=1S/C21H31N3O2/c1-22-10-7-20(25)19(15-22)21(26)24-9-4-8-23(11-12-24)18-13-16-5-2-3-6-17(16)14-18/h2-3,5-6,18-20,25H,4,7-15H2,1H3/t19-,20-/m1/s1
• InChIKey: IGYIQCWUIOOVET-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-4-ol
• 别名: (3R*,4R*)-3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.6501045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0898676
• LogD (pH = 7.4): -1.6153948
• Log P: 0.7758612
• 摩尔折射率: 104.5664 cm^3
• 极化性: 40.49039 Å^3
• 极化表面积: 47.02 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: 1.85
• LOG S: -0.98
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2