(3S,4S)-4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 536658
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H23NO4/c1-11-7-13-14(21-6-5-20-13)8-12(11)9-17-4-3-16(2,19)15(18)10-17/h7-8,15,18-19H,3-6,9-10H2,1-2H3/t15-,16-/m0/s1
• InChIKey: BVVRCIVZBDAOHK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5319033
• LogD (pH = 7.4): 0.22005007
• Log P: 0.8495381
• 摩尔折射率: 80.0589 cm^3
• 极化性: 31.335646 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.22
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 2